N-[2-(1H-1,2,4-triazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide dihydrate

• ChemBase编号: 154755
• 分子式: C26H26F3N5O3
• 平均质量: 513.5115496
• 单一同位素质量: 513.19877438
• SMILES: c1ccc(c(c1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1ccc2c(c1)CCN(C2)Cc1[nH]ncn1.O.O
• Canonical SMILES: O=C(c1ccccc1c1ccc(cc1)C(F)(F)F)Nc1ccc2c(c1)CCN(C2)Cc1ncn[nH]1.O.O
• InChI: InChI=1S/C26H22F3N5O.2H2O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24;;/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33);2*1H2
• InChIKey: QCUKFGSPPGIYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,4-triazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide dihydrate
• IUPAC传统名: N-[2-(2H-1,2,4-triazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide dihydrate
• 别名: 4′-Trifluoromethyl-biphenyl-2-carboxylic acid [2-(2H-[1,2,4]triazol-3-ylmethyl)-1,2,3,4-tetrahydro-isoquinolin-6-yl]amide dihydrate; CP-346086 dihydrate

登记号

• CAS号: 186390-48-7(anhydrous)
• MDL号: MFCD17215966
• PubChem SID: 162248893
• PubChem CID: 51371261

理论计算性质

• Acid pKa: 8.321081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4011297
• LogD (pH = 7.4): 4.7668853
• Log P: 4.7652297
• 摩尔折射率: 131.3548 cm^3
• 极化性: 48.403946 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: white to beige powder

安全信息

• 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危险声明: H413
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C26H22F3N5O · 2H2O

详细说明

Sigma Aldrich - PZ0103

Biochem/physiol Actions
CP-346086 is microsomal triglyceride transfer protein (MTP, MTTP) inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.