N-cyclopropyl-5-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 469630
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: n1(c(CN2C(c3sc(C(=O)NC4CC4)cc3)CCC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1cccn1c1ccccn1)NC1CC1
• InChI: InChI=1S/C22H24N4OS/c27-22(24-16-8-9-16)20-11-10-19(28-20)18-6-4-13-25(18)15-17-5-3-14-26(17)21-7-1-2-12-23-21/h1-3,5,7,10-12,14,16,18H,4,6,8-9,13,15H2,(H,24,27)
• InChIKey: SLPXIADBTDGYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.064533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7421038
• LogD (pH = 7.4): 3.4566855
• Log P: 3.9481869
• 摩尔折射率: 122.0713 cm^3
• 极化性: 42.630745 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6