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

• ChemBase编号: 444307
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(nc(n1)C(C)C)Cn1c(=O)[nH]c(=O)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cn1ccc(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C17H19N5O3/c1-11(2)16-18-14(10-21-9-8-15(23)19-17(21)24)22(20-16)12-6-4-5-7-13(12)25-3/h4-9,11H,10H2,1-3H3,(H,19,23,24)
• InChIKey: QSRVEJNKNOLEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{[5-isopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{[3-isopropyl-1-(2-methoxyphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3981931
• LogD (pH = 7.4): 2.3963957
• Log P: 2.3983192
• 摩尔折射率: 92.6304 cm^3
• 极化性: 35.168613 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.87
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 5