N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-indole-6-carboxamide

• ChemBase编号: 773444
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)c1cc2[nH]ccc2cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C20H17FN4O/c1-25(20(26)15-3-2-13-8-9-22-18(13)10-15)12-16-11-23-24-19(16)14-4-6-17(21)7-5-14/h2-11,22H,12H2,1H3,(H,23,24)
• InChIKey: MLGHPSXDFMCOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-1H-indole-6-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.587501
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1084836
• LogD (pH = 7.4): 3.108557
• Log P: 3.1085858
• 摩尔折射率: 99.5464 cm^3
• 极化性: 39.045654 Å^3
• 极化表面积: 64.78 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: 3.18
• LOG S: -4.45
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4