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

• ChemBase编号: 468069
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c(n[nH]c2)C(=O)O)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H20N6O3/c1-2-20-12(17-18-14(20)23)9-4-3-5-19(7-9)8-10-6-15-16-11(10)13(21)22/h6,9H,2-5,7-8H2,1H3,(H,15,16)(H,18,23)(H,21,22)
• InChIKey: LRMMFVMUOXKRNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.810266
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9906527
• LogD (pH = 7.4): -2.1748052
• Log P: -1.9900115
• 摩尔折射率: 83.5674 cm^3
• 极化性: 31.146925 Å^3
• 极化表面积: 113.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.55
• LOG S: -1.52
• 极化表面积: 119.9 Å^2
• 可自由旋转的化学键: 5