1-methyl-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 496982
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C1(N(CCN(C1)Cc1c(Cn2nccc2)cccc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H22N4O2/c1-19-9-10-20(13-16(19)17(22)23)11-14-5-2-3-6-15(14)12-21-8-4-7-18-21/h2-8,16H,9-13H2,1H3,(H,22,23)
• InChIKey: VVMBRIGLFVOTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6018453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1261965
• LogD (pH = 7.4): -1.1350565
• Log P: -1.1238323
• 摩尔折射率: 99.9967 cm^3
• 极化性: 34.21256 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -3.92
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5