1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one

• ChemBase编号: 723831
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C(=O)CSCC1CC1
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H20ClN3OS/c19-14-5-3-13(4-6-14)18-20-15-7-8-22(9-16(15)21-18)17(23)11-24-10-12-1-2-12/h3-6,12H,1-2,7-11H2,(H,20,21)
• InChIKey: NWKXVKDOFVEQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[(cyclopropylmethyl)sulfanyl]ethanone
• 别名: 2-(4-chlorophenyl)-5-{[(cyclopropylmethyl)thio]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.519533
• LogD (pH = 7.4): 2.7508986
• Log P: 2.7549157
• 摩尔折射率: 108.9798 cm^3
• 极化性: 38.656242 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.62
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5