N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 336633
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1(C(C(=O)NCc2c(nccc2)N(CC)CC)C)ncnc1
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C(n1cncn1)C)CC
• InChI: InChI=1S/C15H22N6O/c1-4-20(5-2)14-13(7-6-8-17-14)9-18-15(22)12(3)21-11-16-10-19-21/h6-8,10-12H,4-5,9H2,1-3H3,(H,18,22)
• InChIKey: VBLMSCNTFSJASK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.992927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39894104
• LogD (pH = 7.4): 1.0762641
• Log P: 1.1009852
• 摩尔折射率: 98.1279 cm^3
• 极化性: 32.040012 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.79
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7