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

• ChemBase编号: 434849
• 分子式: C18H19F2N3OS
• 平均质量: 363.4247664
• 单一同位素质量: 363.12168968
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)CSCC1CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H19F2N3OS/c19-12-3-4-13(14(20)7-12)18-21-15-5-6-23(8-16(15)22-18)17(24)10-25-9-11-1-2-11/h3-4,7,11H,1-2,5-6,8-10H2,(H,21,22)
• InChIKey: ZEYUEJIFOKWWKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.272143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3178785
• LogD (pH = 7.4): 2.4344978
• Log P: 2.436275
• 摩尔折射率: 104.6078 cm^3
• 极化性: 36.158436 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: 2.76
• LOG S: -4.21
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5