2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase编号: 705044
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2N(C(=O)N)CCC2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C2CCCN2C(=O)N)nn(c1=O)C
• InChI: InChI=1S/C17H28N6O3/c1-3-22-14(19-20(2)17(22)26)11-12-6-9-21(10-7-12)15(24)13-5-4-8-23(13)16(18)25/h12-13H,3-11H2,1-2H3,(H2,18,25)
• InChIKey: VUVRZXNUKMNURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• 别名: 2-({4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.888202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45097566
• LogD (pH = 7.4): -0.45097563
• Log P: -0.45097563
• 摩尔折射率: 95.9434 cm^3
• 极化性: 36.578304 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.41
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 4