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

• ChemBase编号: 513329
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(c(CN2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C19H20FN5O2/c20-15-3-1-2-13(8-15)16-10-22-23-17(16)12-4-6-25(7-5-12)11-14-9-21-24-18(14)19(26)27/h1-3,8-10,12H,4-7,11H2,(H,21,24)(H,22,23)(H,26,27)
• InChIKey: ZVYFTYQJFNQKDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.850592
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.26147577
• LogD (pH = 7.4): -0.2875774
• Log P: -0.26168475
• 摩尔折射率: 100.9524 cm^3
• 极化性: 38.259518 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: 1.49
• LOG S: -3.17
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5