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

• ChemBase编号: 434948
• 分子式: C17H17ClN6O2
• 平均质量: 372.80888
• 单一同位素质量: 372.11015149
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H17ClN6O2/c1-11-7-16(25)21-15(20-11)5-6-19-17(26)14-10-24(23-22-14)9-12-3-2-4-13(18)8-12/h2-4,7-8,10H,5-6,9H2,1H3,(H,19,26)(H,20,21,25)
• InChIKey: OKHVQVCDVSGQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-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: 9.245565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4401683
• LogD (pH = 7.4): 1.434797
• Log P: 1.440245
• 摩尔折射率: 109.648 cm^3
• 极化性: 36.269176 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: 0.54
• LOG S: -2.38
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6