1-[(2-chlorophenyl)diphenylmethyl]-1H-pyrazole

• ChemBase编号: 154987
• 分子式: C22H17ClN2
• 平均质量: 344.83678
• 单一同位素质量: 344.10802623
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1Cl)n1cccn1
• Canonical SMILES: Clc1ccccc1C(n1cccn1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H
• InChIKey: KBFUQFVFYYBHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)diphenylmethyl]-1H-pyrazole
• IUPAC传统名: tram-34
• 别名: 1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole; TRAM-34; 1-(2-Chlorophenyl)diphenyl)methyl]-1H-pyrazole; TRAM-34; 1-((2-Chlorophenyl)diphenylmethyl)-1H-pyrazole

登记号

• CAS号: 289905-88-0
• MDL号: MFCD09842562
• PubChem SID: 162249125
• PubChem CID: 656734

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.1620193
• LogD (pH = 7.4): 6.1621046
• Log P: 6.1621056
• 摩尔折射率: 114.8164 cm^3
• 极化性: 39.56437 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO: soluble2 mg/mL; Ethyl acetate; H2O: insoluble; Methanol.
• 外观: off-white solid; Yellow Solid
• 熔点: 145-147°C

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H413
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Potassium Channel

产品相关信息

• 纯度: ≥98% (HPLC); 95+%
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C22H17ClN2

详细说明

Sigma Aldrich - T6700

Biochem/physiol Actions
TRAM-34 is a potent inhibitor of the intermediate-conductance Ca2+-activated K+ channel.

Toronto Research Chemicals - T705100

TRAM-34 blocks intermediate conductance calcium-activated potassium channel IKCa1 with a Kd of 20nM and exhibits exquisite selectivity for the channel. Clotrimazole impurity.

参考文献

• Wulff, H., et al.: J. of Biological Chemistry, 276, 34, 32040 (2001)