4-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 399230
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-19(26)18-15(9-20-23-18)12-24-8-4-7-14(11-24)17-16(10-21-22-17)13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11-12H2,(H,20,23)(H,21,22)(H,25,26)
• InChIKey: GHPNUAAVSWSLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8377655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.36295858
• LogD (pH = 7.4): -0.3740225
• Log P: -0.36274582
• 摩尔折射率: 100.6372 cm^3
• 极化性: 38.586693 Å^3
• 极化表面积: 97.9 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: 5
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.37
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5