2-[5-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 441108
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(c2c(=O)[nH]c(=O)n(c2)C)nc(nn1CC(=O)O)C1(CC1)c1ccccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cn(C)c(=O)[nH]c1=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C18H17N5O4/c1-22-9-12(15(26)20-17(22)27)14-19-16(21-23(14)10-13(24)25)18(7-8-18)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,24,25)(H,20,26,27)
• InChIKey: NYCIZCQMMJLQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(1-methyl-2,4-dioxo-3H-pyrimidin-5-yl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5394807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07634093
• LogD (pH = 7.4): -1.3757559
• Log P: 2.0316164
• 摩尔折射率: 116.0714 cm^3
• 极化性: 35.590015 Å^3
• 极化表面积: 117.42 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: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.48
• 极化表面积: 122.87 Å^2
• 可自由旋转的化学键: 5