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

• ChemBase编号: 756576
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H23N5O2/c1-13-4-6-14(7-5-13)17-10-22-23-18(17)15-3-2-8-25(11-15)12-16-9-21-24-19(16)20(26)27/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,21,24)(H,22,23)(H,26,27)
• InChIKey: PSIJOYGPMPKQKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8377469
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.15046002
• LogD (pH = 7.4): 0.13951436
• Log P: 0.15067616
• 摩尔折射率: 105.6784 cm^3
• 极化性: 40.35002 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: 2.34
• LOG S: -3.86
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5