ethyl 4-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 542922
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(n[nH]c2)C(=O)OCC)CC1)CC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H24N6O3/c1-3-22-14(19-20-16(22)24)11-5-7-21(8-6-11)10-12-9-17-18-13(12)15(23)25-4-2/h9,11H,3-8,10H2,1-2H3,(H,17,18)(H,20,24)
• InChIKey: SLEIGIFMJGMXPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.857372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7074559
• LogD (pH = 7.4): 0.8305941
• Log P: 1.0820438
• 摩尔折射率: 93.2391 cm^3
• 极化性: 35.043365 Å^3
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.04
• 极化表面积: 108.9 Å^2
• 可自由旋转的化学键: 7