5-methyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 553956
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1n(c(cc1C(=O)O)C)c1cc(CN2CCCC2)ccc1
• Canonical SMILES: OC(=O)c1nn(c(c1)C)c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C16H19N3O2/c1-12-9-15(16(20)21)17-19(12)14-6-4-5-13(10-14)11-18-7-2-3-8-18/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,20,21)
• InChIKey: DQTKQZWMXLCEPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-3-carboxylic acid
• 别名: 5-methyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1217544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08299245
• LogD (pH = 7.4): -0.086325206
• Log P: -0.08209695
• 摩尔折射率: 82.5373 cm^3
• 极化性: 31.50472 Å^3
• 极化表面积: 58.36 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: 2.02
• LOG S: -3.01
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4