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

• ChemBase编号: 380287
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S(=O)(=O)(c1c(C(=O)Nc2n3c(nc2)CCCC3)scc1)N1CCCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N1CCCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H20N4O3S2/c21-16(18-14-11-17-13-5-1-2-9-20(13)14)15-12(6-10-24-15)25(22,23)19-7-3-4-8-19/h6,10-11H,1-5,7-9H2,(H,18,21)
• InChIKey: XVPNQTNUDLATRO-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-(pyrrolidine-1-sulfonyl)thiophene-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxamide
• 别名: 3-(pyrrolidin-1-ylsulfonyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.996324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7656667
• LogD (pH = 7.4): 1.3836201
• Log P: 1.4263258
• 摩尔折射率: 97.0155 cm^3
• 极化性: 36.955215 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.81
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3