N-(butan-2-yl)-N-(pyridin-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 741053
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c2nc(C(=O)N(Cc3cnccc3)C(CC)C)ccc2)cnnc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(n1)n1cnnc1)Cc1cccnc1)C
• InChI: InChI=1S/C18H20N6O/c1-3-14(2)24(11-15-6-5-9-19-10-15)18(25)16-7-4-8-17(22-16)23-12-20-21-13-23/h4-10,12-14H,3,11H2,1-2H3
• InChIKey: QFLPVAQLFYAPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-(pyridin-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-N-(sec-butyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-(sec-butyl)-N-(pyridin-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5669389
• LogD (pH = 7.4): 1.638282
• Log P: 1.6392926
• 摩尔折射率: 107.0261 cm^3
• 极化性: 35.71235 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -1.77
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6