N-cyclopropyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 342985
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cc1c([nH]c2c1cccc2F)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H25FN4O/c1-12-17(16-6-5-7-19(22)21(16)23-12)10-20(27)26(15-8-9-15)11-18-13(2)24-25(4)14(18)3/h5-7,15,23H,8-11H2,1-4H3
• InChIKey: XAXNLKKLDNTYFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6391866
• LogD (pH = 7.4): 2.641232
• Log P: 2.641258
• 摩尔折射率: 115.9022 cm^3
• 极化性: 40.157356 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.44
• LOG S: -3.97
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5