5-[1-(3-ethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 741247
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C20H21N3O2S/c1-2-12-13-6-3-4-7-14(13)22-18(12)20(25)23-11-5-8-15(23)16-9-10-17(26-16)19(21)24/h3-4,6-7,9-10,15,22H,2,5,8,11H2,1H3,(H2,21,24)
• InChIKey: QOEVVBNTPSEHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-ethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(3-ethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-{1-[(3-ethyl-1H-indol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1361685
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.33399
• LogD (pH = 7.4): 3.33399
• Log P: 3.33399
• 摩尔折射率: 103.1122 cm^3
• 极化性: 39.704247 Å^3
• 极化表面积: 79.19 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: 2
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.59
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 4