1-{[1-tert-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 588197
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(nc(n1)CCc1ccccc1)C(C)(C)C)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)Cc1nc(nn1C(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-19(2,3)24-16(13-23-12-11-17(25)21-18(23)26)20-15(22-24)10-9-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,25,26)
• InChIKey: MHDAHDGMVDFIRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.749209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8984826
• LogD (pH = 7.4): 2.896846
• Log P: 2.8987718
• 摩尔折射率: 110.636 cm^3
• 极化性: 37.327423 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.96
• LOG S: -3.45
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 6