2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase编号: 406516
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C20H20N4O/c1-14-7-2-3-8-15(14)19-10-6-12-24(19)20(25)18-13-17(22-23-18)16-9-4-5-11-21-16/h2-5,7-9,11,13,19H,6,10,12H2,1H3,(H,22,23)
• InChIKey: DYISPVSISMKWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• 别名: 2-(5-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 8.820401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3999145
• LogD (pH = 7.4): 3.3843484
• Log P: 3.400136
• 摩尔折射率: 97.595 cm^3
• 极化性: 38.047157 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3