6-[1-(3-chloro-2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 790437
• 分子式: C16H15ClFN5O2
• 平均质量: 363.7740032
• 单一同位素质量: 363.08983065
• SMILES: n1(c(c2cc(=O)[nH]c(=O)[nH]2)nc(n1)CC(C)C)c1c(c(Cl)ccc1)F
• Canonical SMILES: CC(Cc1nc(n(n1)c1cccc(c1F)Cl)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C16H15ClFN5O2/c1-8(2)6-12-20-15(10-7-13(24)21-16(25)19-10)23(22-12)11-5-3-4-9(17)14(11)18/h3-5,7-8H,6H2,1-2H3,(H2,19,21,24,25)
• InChIKey: SGJUJBOGZVNYMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.13429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7378597
• LogD (pH = 7.4): 2.730095
• Log P: 2.7379603
• 摩尔折射率: 92.0875 cm^3
• 极化性: 34.37921 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 3.63
• LOG S: -4.95
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 4