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

• ChemBase编号: 698601
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCO2)cc1)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1ccc(=O)[nH]c1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O4/c1-11(2)7-15-19-16(9-22-6-5-17(24)20-18(22)25)23(21-15)12-3-4-13-14(8-12)27-10-26-13/h3-6,8,11H,7,9-10H2,1-2H3,(H,20,24,25)
• InChIKey: NJZFADQJNFFJFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.749189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4728644
• LogD (pH = 7.4): 2.4710867
• Log P: 2.4730105
• 摩尔折射率: 96.5092 cm^3
• 极化性: 36.984776 Å^3
• 极化表面积: 98.58 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: 1
• Log P: 1.46
• LOG S: -3.14
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 5