4-cyclohexyl-N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 477273
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCCC1)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C15H24N6O2/c1-11-16-14(18-19(11)2)17-15(23)20-8-9-21(13(22)10-20)12-6-4-3-5-7-12/h12H,3-10H2,1-2H3,(H,17,18,23)
• InChIKey: XRHLICLCAPWNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-cyclohexyl-N-(dimethyl-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide
• 别名: 4-cyclohexyl-N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.633906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61409163
• LogD (pH = 7.4): 0.61406827
• Log P: 0.61409235
• 摩尔折射率: 98.6007 cm^3
• 极化性: 32.205284 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.21
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2