2-(2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 551068
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)nnn(c1)CCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nnn(c1)CCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H21N7O/c1-13-9-14(2)20(17(10-13)27-7-4-6-21-27)16-12-26(25-24-16)8-5-18-22-15(3)11-19(28)23-18/h4,6-7,9-12H,5,8H2,1-3H3,(H,22,23,28)
• InChIKey: PIXPWRNODQJRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{4-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}ethyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.243702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7971442
• LogD (pH = 7.4): 2.7918255
• Log P: 2.7972975
• 摩尔折射率: 119.8358 cm^3
• 极化性: 41.598373 Å^3
• 极化表面积: 89.99 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.9
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5