2-{1-cyclohexyl-5-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 631312
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1(c(nc(n1)CC(=O)N)CCn1c(=O)[nH]c(=O)cc1)C1CCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCn1ccc(=O)[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C16H22N6O3/c17-12(23)10-13-18-14(22(20-13)11-4-2-1-3-5-11)6-8-21-9-7-15(24)19-16(21)25/h7,9,11H,1-6,8,10H2,(H2,17,23)(H,19,24,25)
• InChIKey: JFUDZYNUKRFIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-5-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-cyclohexyl-5-[2-(2,4-dioxo-3H-pyrimidin-1-yl)ethyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-cyclohexyl-5-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.762108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.684976
• LogD (pH = 7.4): 0.6831571
• Log P: 0.6850236
• 摩尔折射率: 101.3874 cm^3
• 极化性: 33.99166 Å^3
• 极化表面积: 123.21 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: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.43
• 极化表面积: 128.66 Å^2
• 可自由旋转的化学键: 6