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

• ChemBase编号: 413968
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(nn(c1Cn1c(=O)[nH]c(=O)cc1)Cc1c(C)cccc1)c1occc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)Cc1nc(nn1Cc1ccccc1C)c1ccco1
• InChI: InChI=1S/C19H17N5O3/c1-13-5-2-3-6-14(13)11-24-16(12-23-9-8-17(25)21-19(23)26)20-18(22-24)15-7-4-10-27-15/h2-10H,11-12H2,1H3,(H,21,25,26)
• InChIKey: ZENDPRBZKRQWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(furan-2-yl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{[5-(furan-2-yl)-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{[3-(2-furyl)-1-(2-methylbenzyl)-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): 2.881745
• LogD (pH = 7.4): 2.879857
• Log P: 2.8817797
• 摩尔折射率: 120.3389 cm^3
• 极化性: 37.20908 Å^3
• 极化表面积: 93.26 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: 1.81
• LOG S: -3.4
• 极化表面积: 98.71 Å^2
• 可自由旋转的化学键: 5