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

• ChemBase编号: 558751
• 分子式: C22H21ClN4O
• 平均质量: 392.88134
• 单一同位素质量: 392.14038899
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1n(ncc1)CC)Cl)c1ccccc1
• Canonical SMILES: CCn1nccc1C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H21ClN4O/c1-3-27-19(9-10-25-27)22(28)24-13-16-11-17(23)12-18-14(2)20(26-21(16)18)15-7-5-4-6-8-15/h4-12,26H,3,13H2,1-2H3,(H,24,28)
• InChIKey: CEYWBQOTTLPUFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328117
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2601447
• LogD (pH = 7.4): 4.2601585
• Log P: 4.260159
• 摩尔折射率: 124.1214 cm^3
• 极化性: 44.80025 Å^3
• 极化表面积: 62.71 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: 4.3
• LOG S: -5.74
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5