N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 607762
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1n(c2c(c1)cccc2)C
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H19FN4O/c1-14-12-23-26(13-15-6-5-8-17(22)10-15)20(14)24-21(27)19-11-16-7-3-4-9-18(16)25(19)2/h3-12H,13H2,1-2H3,(H,24,27)
• InChIKey: JCIZQRJEADHBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-1-methylindole-2-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.835071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2052617
• LogD (pH = 7.4): 4.2053165
• Log P: 4.2053175
• 摩尔折射率: 115.4791 cm^3
• 极化性: 39.484127 Å^3
• 极化表面积: 51.85 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: 3.59
• LOG S: -4.91
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4