1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 686687
• 分子式: C15H22ClN3O3
• 平均质量: 327.80648
• 单一同位素质量: 327.13496926
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1nn(c(c1Cl)C)C)C(=O)O
• InChI: InChI=1S/C15H22ClN3O3/c1-4-6-15(14(21)22)7-5-8-19(9-15)13(20)12-11(16)10(2)18(3)17-12/h4-9H2,1-3H3,(H,21,22)
• InChIKey: LCIMJHNGDJMGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.053718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1047076
• LogD (pH = 7.4): -0.5647501
• Log P: 2.5627244
• 摩尔折射率: 95.3466 cm^3
• 极化性: 31.88553 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.08
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4