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

• ChemBase编号: 408508
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(c(CN2CCC(c3c(c4cc(OC)ccc4)cn[nH]3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H23N5O3/c1-28-16-4-2-3-14(9-16)17-11-22-23-18(17)13-5-7-25(8-6-13)12-15-10-21-24-19(15)20(26)27/h2-4,9-11,13H,5-8,12H2,1H3,(H,21,24)(H,22,23)(H,26,27)
• InChIKey: YJXQCUPZKHIXAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8506231
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5618502
• LogD (pH = 7.4): -0.58790636
• Log P: -0.56205773
• 摩尔折射率: 107.1992 cm^3
• 极化性: 41.10776 Å^3
• 极化表面积: 107.13 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: 1.23
• LOG S: -3.03
• 极化表面积: 107.13 Å^2
• 可自由旋转的化学键: 6