1-(benzenesulfonyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}cyclopropane-1-carboxamide

• ChemBase编号: 685634
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)Nc2n3c(nc2)CCCC3)CC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H19N3O3S/c21-16(19-15-12-18-14-8-4-5-11-20(14)15)17(9-10-17)24(22,23)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H,19,21)
• InChIKey: NJIMMJMXIDPQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(benzenesulfonyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}cyclopropane-1-carboxamide
• 别名: 1-(phenylsulfonyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1831665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1952648
• LogD (pH = 7.4): 1.8360544
• Log P: 1.8652523
• 摩尔折射率: 90.4673 cm^3
• 极化性: 35.224873 Å^3
• 极化表面积: 81.06 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.33
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 4