1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 491851
• 分子式: C16H24ClN3O2
• 平均质量: 325.83366
• 单一同位素质量: 325.1557047
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1c(CC)nn(c1Cl)C)C(=O)O
• InChI: InChI=1S/C16H24ClN3O2/c1-4-7-16(15(21)22)8-6-9-20(11-16)10-12-13(5-2)18-19(3)14(12)17/h4H,1,5-11H2,2-3H3,(H,21,22)
• InChIKey: SDJDPEQDNWHTGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.427623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13490918
• LogD (pH = 7.4): 0.11727406
• Log P: 0.13640776
• 摩尔折射率: 99.5034 cm^3
• 极化性: 33.91035 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.17
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6