N-methyl-N-(pentan-3-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 319890
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1(c2ncc(C(=O)N(C(CC)CC)C)cc2)cnnc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(nc1)n1cnnc1)C)CC
• InChI: InChI=1S/C14H19N5O/c1-4-12(5-2)18(3)14(20)11-6-7-13(15-8-11)19-9-16-17-10-19/h6-10,12H,4-5H2,1-3H3
• InChIKey: VJLRVFVHWKLFLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pentan-3-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-(pentan-3-yl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-(1-ethylpropyl)-N-methyl-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2687546
• LogD (pH = 7.4): 1.2691588
• Log P: 1.269164
• 摩尔折射率: 89.4664 cm^3
• 极化性: 28.862324 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.32
• LOG S: -2.78
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5