2-(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 634971
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: N1(C(c2ncccc2)CCC1)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: C1CN(C(C1)c1ccccn1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H22N4/c1-2-10-21-19(8-1)20-9-4-12-23(20)15-17-6-3-7-18(14-17)16-24-13-5-11-22-24/h1-3,5-8,10-11,13-14,20H,4,9,12,15-16H2
• InChIKey: FHNJNFBZLOMIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-2-yl)pyridine
• 别名: 2-{1-[3-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93362725
• LogD (pH = 7.4): 2.6776512
• Log P: 3.2730021
• 摩尔折射率: 107.3365 cm^3
• 极化性: 37.212734 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.57
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5