N-phenyl-2-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)butanamide

• ChemBase编号: 676726
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c2c(CNC(C(=O)Nc3ccccc3)CC)cccn2)ncnc1
• Canonical SMILES: CCC(C(=O)Nc1ccccc1)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C18H20N6O/c1-2-16(18(25)23-15-8-4-3-5-9-15)21-11-14-7-6-10-20-17(14)24-13-19-12-22-24/h3-10,12-13,16,21H,2,11H2,1H3,(H,23,25)
• InChIKey: YDJAFYCYXCBWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-2-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)butanamide
• IUPAC传统名: N-phenyl-2-({[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)butanamide
• 别名: N-phenyl-2-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)butanamide

理论计算性质

JChem

• Acid pKa: 13.367891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2832732
• LogD (pH = 7.4): 1.4453597
• Log P: 2.3112504
• 摩尔折射率: 98.3782 cm^3
• 极化性: 36.47858 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.91
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7