N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 342854
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N4O/c1-10-6-7-11(2)19-18(10)15(12(3)21-19)8-17(24)20-9-16-13(4)22-23-14(16)5/h6-7,21H,8-9H2,1-5H3,(H,20,24)(H,22,23)
• InChIKey: XGCKWEBHXKDYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.953983
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7096548
• LogD (pH = 7.4): 2.7124465
• Log P: 2.7124822
• 摩尔折射率: 98.4443 cm^3
• 极化性: 37.48609 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.68
• LOG S: -3.85
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4