N-[cyclopropyl(pyridin-2-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 687273
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(C(=O)N(C(C2CC2)c2ncccc2)C)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(C(c1ccccn1)C1CC1)C
• InChI: InChI=1S/C22H25N3O/c1-13-11-14(2)19-17(12-13)15(3)20(24-19)22(26)25(4)21(16-8-9-16)18-7-5-6-10-23-18/h5-7,10-12,16,21,24H,8-9H2,1-4H3
• InChIKey: PVZAGNCXWDYHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.04725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3970456
• LogD (pH = 7.4): 4.410892
• Log P: 4.411072
• 摩尔折射率: 104.6382 cm^3
• 极化性: 40.867916 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.37
• LOG S: -2.46
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4