1-(6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 723222
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(N1Cc2c([nH]cn2)CC1)c1cc2c(N(C(=O)C)CCC2)cc1
• Canonical SMILES: CC(=O)N1CCCc2c1ccc(c2)S(=O)(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H20N4O3S/c1-12(22)21-7-2-3-13-9-14(4-5-17(13)21)25(23,24)20-8-6-15-16(10-20)19-11-18-15/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,18,19)
• InChIKey: YYUJZSUIQXJVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: 1-acetyl-6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylsulfonyl)-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 12.431983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4893913
• LogD (pH = 7.4): 0.0155572025
• Log P: 0.031525474
• 摩尔折射率: 94.2415 cm^3
• 极化性: 36.518425 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.7
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1