4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1H-indol-4-ylmethyl)benzamide

• ChemBase编号: 326173
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2c3c([nH]cc3)ccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C22H22N4O/c1-15-12-16(2)26(25-15)14-17-6-8-18(9-7-17)22(27)24-13-19-4-3-5-21-20(19)10-11-23-21/h3-12,23H,13-14H2,1-2H3,(H,24,27)
• InChIKey: SYCRJCAJRRBPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1H-indol-4-ylmethyl)benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1H-indol-4-ylmethyl)benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1H-indol-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.973766
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3512938
• LogD (pH = 7.4): 3.354027
• Log P: 3.3540618
• 摩尔折射率: 118.9894 cm^3
• 极化性: 41.506714 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: 3.35
• LOG S: -4.67
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5