4-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)benzoic acid

• ChemBase编号: 521416
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCN(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN(CC1)c1ccc(cc1)C(=O)O)n1cccn1
• InChI: InChI=1S/C22H24N4O2/c1-17-3-8-21(26-10-2-9-23-26)19(15-17)16-24-11-13-25(14-12-24)20-6-4-18(5-7-20)22(27)28/h2-10,15H,11-14,16H2,1H3,(H,27,28)
• InChIKey: DVPKGJYKLJJXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)benzoic acid
• IUPAC传统名: 4-(4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)benzoic acid
• 别名: 4-{4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]piperazin-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.530489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2059028
• LogD (pH = 7.4): 1.1922706
• Log P: 1.2295698
• 摩尔折射率: 111.8084 cm^3
• 极化性: 42.23021 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.05
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5