N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 634104
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1([nH]nnc1)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(c1cnn[nH]1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C12H15N5O2/c1-9-4-2-5-11(18)17(9)7-3-6-13-12(19)10-8-14-16-15-10/h2,4-5,8H,3,6-7H2,1H3,(H,13,19)(H,14,15,16)
• InChIKey: OTAVZAJNGKITNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1623273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86128634
• LogD (pH = 7.4): -1.8871021
• Log P: -0.7780831
• 摩尔折射率: 73.6125 cm^3
• 极化性: 25.74189 Å^3
• 极化表面积: 90.98 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: -0.46
• LOG S: -2.02
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5