2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-5-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 726627
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(n2nccc2)c(c2ncc(C(=O)N3CCCC3)cc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(cn1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H20N4O/c1-15-5-7-17(19(13-15)24-12-4-9-22-24)18-8-6-16(14-21-18)20(25)23-10-2-3-11-23/h4-9,12-14H,2-3,10-11H2,1H3
• InChIKey: YIEMIHGQRNLSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-5-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[4-methyl-2-(pyrazol-1-yl)phenyl]-5-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-5-(pyrrolidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0908036
• LogD (pH = 7.4): 3.091668
• Log P: 3.0916789
• 摩尔折射率: 98.481 cm^3
• 极化性: 38.727104 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.94
• LOG S: -4.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3