1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 538068
• 分子式: C14H17ClF3N3O3
• 平均质量: 367.7512896
• 单一同位素质量: 367.09105376
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1n(C)nc(c1Cl)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H17ClF3N3O3/c1-3-13(12(23)24)5-4-6-21(7-13)11(22)9-8(15)10(14(16,17)18)19-20(9)2/h3-7H2,1-2H3,(H,23,24)
• InChIKey: PMSFOTAWXLMTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7908363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0053943
• LogD (pH = 7.4): -0.5501242
• Log P: 2.716444
• 摩尔折射率: 91.4471 cm^3
• 极化性: 29.726221 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: 2.34
• LOG S: -3.88
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4