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

• ChemBase编号: 483082
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(nc(nc1Cc1c(=O)n(c(=O)[nH]c1)C)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cc1c[nH]c(=O)n(c1=O)C)C1CC1
• InChI: InChI=1S/C18H19N5O3/c1-22-17(24)12(10-19-18(22)25)9-15-20-16(11-7-8-11)21-23(15)13-5-3-4-6-14(13)26-2/h3-6,10-11H,7-9H2,1-2H3,(H,19,25)
• InChIKey: FBLNAHWKHFBRPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.646203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8986398
• LogD (pH = 7.4): 1.8984163
• Log P: 1.8986607
• 摩尔折射率: 95.3671 cm^3
• 极化性: 36.284992 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: 1.82
• LOG S: -3.33
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 5