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

• ChemBase编号: 741314
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C22H21FN4O/c1-3-17-18-6-4-5-7-19(18)25-21(17)22(28)27(2)13-15-12-24-26-20(15)14-8-10-16(23)11-9-14/h4-12,25H,3,13H2,1-2H3,(H,24,26)
• InChIKey: CKNGBBYANHNRHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.368312
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4523044
• LogD (pH = 7.4): 4.452424
• Log P: 4.452426
• 摩尔折射率: 108.8166 cm^3
• 极化性: 42.667828 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 2.7
• LOG S: -4.25
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5