N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-[(dimethylcarbamoyl)methyl]piperazine-1-carboxamide

• ChemBase编号: 346902
• 分子式: C13H23N7O2
• 平均质量: 309.36742
• 单一同位素质量: 309.19132301
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C13H23N7O2/c1-10-14-12(16-18(10)4)15-13(22)20-7-5-19(6-8-20)9-11(21)17(2)3/h5-9H2,1-4H3,(H,15,16,22)
• InChIKey: QMRFAXRXRPCUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-[(dimethylcarbamoyl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-[(dimethylcarbamoyl)methyl]piperazine-1-carboxamide
• 别名: 4-[2-(dimethylamino)-2-oxoethyl]-N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.647609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5494443
• LogD (pH = 7.4): -1.1742284
• Log P: -1.1665336
• 摩尔折射率: 95.6056 cm^3
• 极化性: 30.790253 Å^3
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.73
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3