N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-[4-(methylsulfamoyl)phenyl]propanamide

• ChemBase编号: 572310
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCc1ccc(S(=O)(=O)NC)cc1
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H22N4O3S/c1-18-25(23,24)14-8-5-13(6-9-14)7-10-17(22)20-16-12-19-15-4-2-3-11-21(15)16/h5-6,8-9,12,18H,2-4,7,10-11H2,1H3,(H,20,22)
• InChIKey: HDNWKRUKJPQEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-[4-(methylsulfamoyl)phenyl]propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-[4-(methylsulfamoyl)phenyl]propanamide
• 别名: 3-{4-[(methylamino)sulfonyl]phenyl}-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.182137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62726104
• LogD (pH = 7.4): 1.2774098
• Log P: 1.308705
• 摩尔折射率: 96.3403 cm^3
• 极化性: 37.091503 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5