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

• ChemBase编号: 851697
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CSc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CSc1ccccn1
• InChI: InChI=1S/C19H18N4OS/c24-18(13-25-17-8-4-5-10-20-17)23-11-9-15-16(12-23)22-19(21-15)14-6-2-1-3-7-14/h1-8,10H,9,11-13H2,(H,21,22)
• InChIKey: WEVASDHSYDKLFO-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-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 2-phenyl-5-[(pyridin-2-ylthio)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.740055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9901786
• LogD (pH = 7.4): 2.22468
• Log P: 2.2287405
• 摩尔折射率: 110.2656 cm^3
• 极化性: 38.850037 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4