3-acetyl-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 750366
• 分子式: C22H19ClN4O2
• 平均质量: 406.86486
• 单一同位素质量: 406.11965355
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1cc(n[nH]1)C(=O)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2[nH]nc(c2)C(=O)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H19ClN4O2/c1-12-17-9-16(23)8-15(21(17)25-20(12)14-6-4-3-5-7-14)11-24-22(29)19-10-18(13(2)28)26-27-19/h3-10,25H,11H2,1-2H3,(H,24,29)(H,26,27)
• InChIKey: FYALVTYVEIEHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8622427
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7213366
• LogD (pH = 7.4): 3.5981135
• Log P: 3.723173
• 摩尔折射率: 114.1876 cm^3
• 极化性: 44.923065 Å^3
• 极化表面积: 90.64 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: 3
• 质子供体: 3
• Log P: 3.11
• LOG S: -4.82
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5