4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 495111
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-15(11-21-10-9-19(2)16(12-21)18(24)25)17(23)22(20(13)3)14-7-5-4-6-8-14/h4-8,16H,9-12H2,1-3H3,(H,24,25)
• InChIKey: QJFNBKUTXJERRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6686378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.150375
• LogD (pH = 7.4): -2.1609695
• Log P: -2.1490517
• 摩尔折射率: 96.1554 cm^3
• 极化性: 36.63298 Å^3
• 极化表面积: 67.33 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: -0.16
• LOG S: -4.96
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 4