4-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 791090
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)cc(n2nccc2)ccc1Cl
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C16H17ClN4O3/c1-19-7-8-20(10-14(19)16(23)24)15(22)12-9-11(3-4-13(12)17)21-6-2-5-18-21/h2-6,9,14H,7-8,10H2,1H3,(H,23,24)
• InChIKey: HTGHROADIVISAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-chloro-5-(pyrazol-1-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8982407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1881256
• LogD (pH = 7.4): -1.4415792
• Log P: -1.184823
• 摩尔折射率: 89.9763 cm^3
• 极化性: 34.53169 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.72
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3