N-{3-[cyclohexylidene(1H-imidazol-5-yl)methyl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 153704
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: CCS(=O)(=O)Nc1cccc(c1)C(=C1CCCCC1)c1cnc[nH]1
• Canonical SMILES: CCS(=O)(=O)Nc1cccc(c1)C(=C1CCCCC1)c1cnc[nH]1
• InChI: InChI=1S/C18H23N3O2S/c1-2-24(22,23)21-16-10-6-9-15(11-16)18(17-12-19-13-20-17)14-7-4-3-5-8-14/h6,9-13,21H,2-5,7-8H2,1H3,(H,19,20)
• InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[cyclohexylidene(1H-imidazol-5-yl)methyl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-{3-[cyclohexylidene(3H-imidazol-4-yl)methyl]phenyl}ethanesulfonamide
• 别名: N-[3-(cyclohexylidene(1H-imidazol-4-ylmethyl)phenyl]ethanesulfonamide; A-315456

登记号

• MDL号: MFCD04040120
• PubChem SID: 162247843; 24278798
• PubChem CID: 6603710

理论计算性质

• Acid pKa: 9.916128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8313531
• LogD (pH = 7.4): 2.2849777
• Log P: 2.3267903
• 摩尔折射率: 105.6412 cm^3
• 极化性: 37.70642 Å^3
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble24 mg/mL; H2O: insoluble
• 外观: off-white solid

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... ADRA1D(146)

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C18H23N3O2S

详细说明

Sigma Aldrich - A6351

Biochem/physiol Actions
Selective α1D-adrenoceptor antagonist.
Application
A-315456 is a potent and selective α1D-antagonist that may serve as a useful pharmacological ligand to probe the physiological role of the α(1D)-adrenoceptor subtype in normal and disease states.