3-cyclopropyl-N-(2-methylpropyl)-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 823170
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(c(nc(n1)C1CC1)C(=O)NCC(C)C)c1ncccc1C
• Canonical SMILES: CC(CNC(=O)c1nc(nn1c1ncccc1C)C1CC1)C
• InChI: InChI=1S/C16H21N5O/c1-10(2)9-18-16(22)15-19-13(12-6-7-12)20-21(15)14-11(3)5-4-8-17-14/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,18,22)
• InChIKey: HMVSIVFVIALFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-(2-methylpropyl)-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2-methylpropyl)-2-(3-methylpyridin-2-yl)-1,2,4-triazole-3-carboxamide
• 别名: 3-cyclopropyl-N-isobutyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.419771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0758371
• LogD (pH = 7.4): 3.0758812
• Log P: 3.0758858
• 摩尔折射率: 86.0117 cm^3
• 极化性: 31.661148 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.67
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5