5-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide

• ChemBase编号: 416799
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C(c2sc(C(=O)Nc3cnccc3)cc2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCCC1c1ccc(s1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C19H19N5O2S/c1-12-10-21-17(22-12)19(26)24-9-3-5-14(24)15-6-7-16(27-15)18(25)23-13-4-2-8-20-11-13/h2,4,6-8,10-11,14H,3,5,9H2,1H3,(H,21,22)(H,23,25)
• InChIKey: URYNSFFVUHNRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2-pyrrolidinyl}-N-3-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.122112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7420602
• LogD (pH = 7.4): 1.7707884
• Log P: 1.7712541
• 摩尔折射率: 103.8277 cm^3
• 极化性: 38.415253 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.76
• LOG S: -3.49
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4