1-(2-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 467737
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n1c(nn(c1CCn1c(=O)[nH]c(=O)cc1)CCc1[nH]cnc1)c1ccccc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCc1nc(nn1CCc1cnc[nH]1)c1ccccc1
• InChI: InChI=1S/C19H19N7O2/c27-17-8-10-25(19(28)23-17)9-7-16-22-18(14-4-2-1-3-5-14)24-26(16)11-6-15-12-20-13-21-15/h1-5,8,10,12-13H,6-7,9,11H2,(H,20,21)(H,23,27,28)
• InChIKey: KLGCGGBMGWFZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{2-[2-(3H-imidazol-4-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl}ethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(2-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}ethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.763331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5769627
• LogD (pH = 7.4): 1.1005006
• Log P: 1.2800505
• 摩尔折射率: 125.3039 cm^3
• 极化性: 38.978374 Å^3
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.41
• 极化表面积: 114.25 Å^2
• 可自由旋转的化学键: 7