N,2-dimethyl-4-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 643629
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c2c1C(=O)CCC2)Cc1nncn1C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-10(2)22-9-18-20-14(22)8-21(4)17(24)15-11(3)19-12-6-5-7-13(23)16(12)15/h9-10,19H,5-8H2,1-4H3
• InChIKey: HMCLIPQELKRBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-4-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.896773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33832064
• LogD (pH = 7.4): 0.33841956
• Log P: 0.33843312
• 摩尔折射率: 94.3132 cm^3
• 极化性: 34.021736 Å^3
• 极化表面积: 83.88 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: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.45
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4