N-(1H-indol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 817705
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c1(NC(=O)c2sc(cc2)C2NCCC2)c2c([nH]c1)cccc2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N3OS/c21-17(16-8-7-15(22-16)13-6-3-9-18-13)20-14-10-19-12-5-2-1-4-11(12)14/h1-2,4-5,7-8,10,13,18-19H,3,6,9H2,(H,20,21)
• InChIKey: HCWGPZBZUMQZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(1H-indol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-1H-indol-3-yl-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.319651
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.07990282
• LogD (pH = 7.4): 1.2661575
• Log P: 3.2331269
• 摩尔折射率: 89.8112 cm^3
• 极化性: 34.979603 Å^3
• 极化表面积: 56.92 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: 2
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.41
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3