N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 755258
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H22N6O/c1-13-6-4-5-7-16(13)11-25-12-17(23-24-25)19(26)20-9-8-18-21-14(2)10-15(3)22-18/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,26)
• InChIKey: PCFLLZZYOSFXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.71713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.295811
• LogD (pH = 7.4): 2.296542
• Log P: 2.2965708
• 摩尔折射率: 111.2453 cm^3
• 极化性: 37.243633 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.44
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6