N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 597151
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1ccncc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1ccncc1)C
• InChI: InChI=1S/C19H21N3O/c1-4-17-13(3)16-10-12(2)9-15(18(16)22-17)11-21-19(23)14-5-7-20-8-6-14/h5-10,22H,4,11H2,1-3H3,(H,21,23)
• InChIKey: FCFXBGDLXWAXQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.116709
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.398951
• LogD (pH = 7.4): 3.402012
• Log P: 3.4020514
• 摩尔折射率: 93.3314 cm^3
• 极化性: 36.057056 Å^3
• 极化表面积: 57.78 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: 3.52
• LOG S: -4.45
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4