1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 615236
• 分子式: C13H20ClN3O2
• 平均质量: 285.7698
• 单一同位素质量: 285.12440458
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1[nH]nc(c1Cl)C)C(=O)O
• InChI: InChI=1S/C13H20ClN3O2/c1-3-13(12(18)19)5-4-6-17(8-13)7-10-11(14)9(2)15-16-10/h3-8H2,1-2H3,(H,15,16)(H,18,19)
• InChIKey: RXSHOHNBGSNNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2438703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6085287
• LogD (pH = 7.4): -0.7185631
• Log P: -0.6108423
• 摩尔折射率: 74.8918 cm^3
• 极化性: 28.735645 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.42
• LOG S: -5.42
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4