1-[(2,6-difluorophenyl)methyl]-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 666145
• 分子式: C17H16F2N6O2
• 平均质量: 374.3447464
• 单一同位素质量: 374.13028022
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C17H16F2N6O2/c1-10-7-16(26)22-15(21-10)5-6-20-17(27)14-9-25(24-23-14)8-11-12(18)3-2-4-13(11)19/h2-4,7,9H,5-6,8H2,1H3,(H,20,27)(H,21,22,26)
• InChIKey: CWWRFDVTTYUGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2455635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.121529
• LogD (pH = 7.4): 1.1161563
• Log P: 1.1216042
• 摩尔折射率: 105.276 cm^3
• 极化性: 33.87493 Å^3
• 极化表面积: 101.27 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: 2
• Log P: 0.08
• LOG S: -3.31
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6