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

• ChemBase编号: 467313
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(n[nH]c2)C(=O)OCC)CCC1)CC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H26N6O3/c1-4-23-15(20-21(3)17(23)25)12-7-6-8-22(10-12)11-13-9-18-19-14(13)16(24)26-5-2/h9,12H,4-8,10-11H2,1-3H3,(H,18,19)
• InChIKey: QSKZPPBUZDWUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(4-ethyl-1-methyl-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-{[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[3-(4-ethyl-1-methyl-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: 9.965553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4595385
• LogD (pH = 7.4): 1.4134828
• Log P: 1.4616274
• 摩尔折射率: 97.9818 cm^3
• 极化性: 36.873863 Å^3
• 极化表面积: 94.13 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: 1
• Log P: -0.95
• LOG S: -2.34
• 极化表面积: 98.04 Å^2
• 可自由旋转的化学键: 7