5-fluoro-1,3-dimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 427831
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N(Cc1ccncc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1c(C)c2c(n1C)ccc(c2)F)Cc1ccncc1)C
• InChI: InChI=1S/C21H24FN3O/c1-14(2)12-25(13-16-7-9-23-10-8-16)21(26)20-15(3)18-11-17(22)5-6-19(18)24(20)4/h5-11,14H,12-13H2,1-4H3
• InChIKey: ZFFKHMDOUXPTQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-1,3-dimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)indole-2-carboxamide
• 别名: 5-fluoro-N-isobutyl-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.811304
• LogD (pH = 7.4): 3.919285
• Log P: 3.9209046
• 摩尔折射率: 102.248 cm^3
• 极化性: 39.44483 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.77
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5