1-{2-[1-cyclohexyl-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: 455655
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: n1c(nn(c1CCn1c(=O)[nH]c(=O)cc1)C1CCCCC1)Cn1ncnc1
• Canonical SMILES: O=c1[nH]c(=O)ccn1CCc1nc(nn1C1CCCCC1)Cn1ncnc1
• InChI: InChI=1S/C17H22N8O2/c26-16-7-9-23(17(27)21-16)8-6-15-20-14(10-24-12-18-11-19-24)22-25(15)13-4-2-1-3-5-13/h7,9,11-13H,1-6,8,10H2,(H,21,26,27)
• InChIKey: KVGUBBLXMDYZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-cyclohexyl-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-cyclohexyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[1-cyclohexyl-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): 0.9152894
• LogD (pH = 7.4): 0.91367537
• Log P: 0.9155445
• 摩尔折射率: 120.7975 cm^3
• 极化性: 36.37954 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: -0.34
• LOG S: -2.92
• 极化表面积: 116.28 Å^2
• 可自由旋转的化学键: 6