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

• ChemBase编号: 578883
• 分子式: C14H16F3N5O2
• 平均质量: 343.3043496
• 单一同位素质量: 343.12560944
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)Cc1n(nc(n1)CC1CC1)CC(F)(F)F
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1Cc1nc(nn1CC(F)(F)F)CC1CC1
• InChI: InChI=1S/C14H16F3N5O2/c1-7-9(12(23)20-13(24)18-7)5-11-19-10(4-8-2-3-8)21-22(11)6-14(15,16)17/h8H,2-6H2,1H3,(H2,18,20,23,24)
• InChIKey: XUVPRSHPCFJYPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.260063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4881047
• LogD (pH = 7.4): 1.4823236
• Log P: 1.4882256
• 摩尔折射率: 90.3932 cm^3
• 极化性: 28.494015 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.48
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6