1-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-3-carboxamide

• ChemBase编号: 712545
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H13N5O2/c1-18-7-9(8-4-2-3-5-10(8)18)12(19)14-6-11-15-13(20)17-16-11/h2-5,7H,6H2,1H3,(H,14,19)(H2,15,16,17,20)
• InChIKey: OSGNCPQNOHVJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]indole-3-carboxamide
• 别名: 1-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.4136
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5109811
• LogD (pH = 7.4): 0.47445008
• Log P: 0.51147085
• 摩尔折射率: 72.6228 cm^3
• 极化性: 28.01115 Å^3
• 极化表面积: 87.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.44
• LOG S: -2.11
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 3