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

• ChemBase编号: 485218
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C17H22N4O3/c1-12-14(10-20-9-8-18-15(11-20)17(23)24)16(22)21(19(12)2)13-6-4-3-5-7-13/h3-7,15,18H,8-11H2,1-2H3,(H,23,24)
• InChIKey: CMFKQYHZNUVQNG-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]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid
• 别名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9198289
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.305871
• LogD (pH = 7.4): -2.3064904
• Log P: -2.303102
• 摩尔折射率: 90.8607 cm^3
• 极化性: 34.79578 Å^3
• 极化表面积: 76.12 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: 2
• Log P: 0.26
• LOG S: -5.21
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 4