1-{[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 313409
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1Cn1cc(C)c(=O)[nH]c1=O)C1CC1
• InChI: InChI=1S/C17H16ClN5O2/c1-10-8-22(17(25)20-16(10)24)9-14-19-15(11-2-3-11)21-23(14)13-6-4-12(18)5-7-13/h4-8,11H,2-3,9H2,1H3,(H,20,24,25)
• InChIKey: FYFJZLKTZCQYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.753769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0367193
• LogD (pH = 7.4): 3.0349424
• Log P: 3.0368462
• 摩尔折射率: 93.5269 cm^3
• 极化性: 35.636692 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 4