7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 578354
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(Cc1c(n(nc1C)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cccc2F)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25FN4O2/c1-12-15-7-6-8-17(21)19(15)22-18(12)20(26)25(9-10-27-5)11-16-13(2)23-24(4)14(16)3/h6-8,22H,9-11H2,1-5H3
• InChIKey: QFVLRDJEHSANNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1H-indole-2-carboxamide
• 别名: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.822437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3803422
• LogD (pH = 7.4): 2.3823733
• Log P: 2.3824139
• 摩尔折射率: 115.4521 cm^3
• 极化性: 39.542816 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.92
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6