4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 577674
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2ncccc2)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C14H16N4O2/c19-14(20)13-10(8-16-17-13)9-18-7-3-5-12(18)11-4-1-2-6-15-11/h1-2,4,6,8,12H,3,5,7,9H2,(H,16,17)(H,19,20)
• InChIKey: PGRNIHKEFXRCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2498769
• LogD (pH = 7.4): -1.534694
• Log P: -1.2472342
• 摩尔折射率: 74.3921 cm^3
• 极化性: 28.189363 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: 0.36
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4