4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 659380
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C18H24N4O2/c1-13-9-14(2)15(16(10-13)22-6-4-5-19-22)11-21-8-7-20(3)17(12-21)18(23)24/h4-6,9-10,17H,7-8,11-12H2,1-3H3,(H,23,24)
• InChIKey: JBZUPFLEFCDJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5390568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1700778
• LogD (pH = 7.4): -0.17242908
• Log P: -0.16619118
• 摩尔折射率: 94.9248 cm^3
• 极化性: 36.655327 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: 1.5
• LOG S: -4.95
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4