5-{[1-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 782838
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: n1(c(nc(n1)CC(C)C)Cc1c(=O)[nH]c(=O)[nH]c1C)c1c(cc(cc1)Cl)C
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccc(cc1C)Cl)Cc1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H22ClN5O2/c1-10(2)7-16-22-17(9-14-12(4)21-19(27)23-18(14)26)25(24-16)15-6-5-13(20)8-11(15)3/h5-6,8,10H,7,9H2,1-4H3,(H2,21,23,26,27)
• InChIKey: GUXFBBVOOZOZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[2-(4-chloro-2-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[1-(4-chloro-2-methylphenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.733005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.726973
• LogD (pH = 7.4): 3.725025
• Log P: 3.7270205
• 摩尔折射率: 106.0496 cm^3
• 极化性: 39.948917 Å^3
• 极化表面积: 88.91 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: 3.74
• LOG S: -5.22
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 5