N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 710959
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CCc1cccnc1
• InChI: InChI=1S/C13H17N5O/c1-9(13-16-10(2)17-18-13)15-12(19)6-5-11-4-3-7-14-8-11/h3-4,7-9H,5-6H2,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: JVNODSYKPIKLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 9.027025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7494507
• LogD (pH = 7.4): 0.8313317
• Log P: 0.84251124
• 摩尔折射率: 72.448 cm^3
• 极化性: 27.140041 Å^3
• 极化表面积: 83.56 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: 2
• Log P: -0.63
• LOG S: -0.56
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5