1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 419943
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CSCCN1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CSCCN1CCCC1
• InChI: InChI=1S/C20H26N4OS/c25-19(15-26-13-12-23-9-4-5-10-23)24-11-8-17-18(14-24)22-20(21-17)16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,21,22)
• InChIKey: VRSWLYZJBAOTBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.727728
• LogD (pH = 7.4): 0.15278454
• Log P: 1.6388284
• 摩尔折射率: 117.9471 cm^3
• 极化性: 42.00766 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.47
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6