1-ethyl-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-indole-5-carboxamide

• ChemBase编号: 844312
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1(ncc(c1)CN(C(=O)c1cc2c(n(cc2)CC)cc1)C)c1ccccc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H22N4O/c1-3-25-12-11-18-13-19(9-10-21(18)25)22(27)24(2)15-17-14-23-26(16-17)20-7-5-4-6-8-20/h4-14,16H,3,15H2,1-2H3
• InChIKey: KZURDBSRCSANMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-indole-5-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]indole-5-carboxamide
• 别名: 1-ethyl-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7607446
• LogD (pH = 7.4): 3.7607756
• Log P: 3.7607758
• 摩尔折射率: 108.6359 cm^3
• 极化性: 42.371933 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.96
• LOG S: -4.34
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5