2-(4-{1-[2-(pyridin-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine

• ChemBase编号: 718613
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n1(ncc(c1)C1=CCN(CCc2ncccc2)CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)CCN1CCC(=CC1)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C20H21N5/c1-3-10-21-19(5-1)9-14-24-12-7-17(8-13-24)18-15-23-25(16-18)20-6-2-4-11-22-20/h1-7,10-11,15-16H,8-9,12-14H2
• InChIKey: WDTRPDWLFVVOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[2-(pyridin-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine
• IUPAC传统名: 2-(4-{1-[2-(pyridin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)pyridine
• 别名: 2-{4-[1-(2-pyridin-2-ylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0814637
• LogD (pH = 7.4): 1.8580643
• Log P: 2.638309
• 摩尔折射率: 100.6209 cm^3
• 极化性: 37.994347 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -1.43
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5