1-{2-[1-(2-methylphenyl)-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: 758112
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: n1(c(nc(n1)Cn1ncnc1)CCn1c(=O)[nH]c(=O)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(nc1CCn1ccc(=O)[nH]c1=O)Cn1cncn1
• InChI: InChI=1S/C18H18N8O2/c1-13-4-2-3-5-14(13)26-16(6-8-24-9-7-17(27)22-18(24)28)21-15(23-26)10-25-12-19-11-20-25/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,22,27,28)
• InChIKey: YSIRFZUMRLXGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-methylphenyl)-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-(2-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[1-(2-methylphenyl)-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): 1.3701816
• LogD (pH = 7.4): 1.3685569
• Log P: 1.3704259
• 摩尔折射率: 114.2828 cm^3
• 极化性: 38.11015 Å^3
• 极化表面积: 110.83 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.48
• 极化表面积: 116.28 Å^2
• 可自由旋转的化学键: 6