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

• ChemBase编号: 615674
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(n[nH]c2)C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H22N6O3/c26-18(27)16-15(10-20-21-16)12-24-8-6-14(7-9-24)17-22-23-19(28)25(17)11-13-4-2-1-3-5-13/h1-5,10,14H,6-9,11-12H2,(H,20,21)(H,23,28)(H,26,27)
• InChIKey: SEHYNPKTSCLRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-benzyl-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-{[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(4-benzyl-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: 2.8038304
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7837141
• LogD (pH = 7.4): -0.8213675
• Log P: -0.7843399
• 摩尔折射率: 103.5854 cm^3
• 极化性: 38.83051 Å^3
• 极化表面积: 113.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.96
• 极化表面积: 119.9 Å^2
• 可自由旋转的化学键: 6