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

• ChemBase编号: 832198
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c1(nc(n(n1)Cc1ccccc1)CCn1c(=O)[nH]c(=O)cc1)Cn1ncnc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCc1nc(nn1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C18H18N8O2/c27-17-7-9-24(18(28)22-17)8-6-16-21-15(11-25-13-19-12-20-25)23-26(16)10-14-4-2-1-3-5-14/h1-5,7,9,12-13H,6,8,10-11H2,(H,22,27,28)
• InChIKey: BAVOLQNHJRZJGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9446293
• LogD (pH = 7.4): 0.9430148
• Log P: 0.944884
• 摩尔折射率: 124.3959 cm^3
• 极化性: 37.459015 Å^3
• 极化表面积: 110.83 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: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.74
• 极化表面积: 116.28 Å^2
• 可自由旋转的化学键: 7