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

• ChemBase编号: 549541
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C1(N(CCN(C1)Cc1ccc(n2nccc2)cc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H20N4O2/c1-18-9-10-19(12-15(18)16(21)22)11-13-3-5-14(6-4-13)20-8-2-7-17-20/h2-8,15H,9-12H2,1H3,(H,21,22)
• InChIKey: KJEFFXRYGVCCIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.621104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1920323
• LogD (pH = 7.4): -1.1981
• Log P: -1.1889691
• 摩尔折射率: 84.8424 cm^3
• 极化性: 33.12504 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -3.96
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4