2-methyl-4-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

• ChemBase编号: 858344
• 分子式: C21H18N4
• 平均质量: 326.39442
• 单一同位素质量: 326.1531466
• SMILES: n1n(ccc1c1cc(c2cc(ncc2)C)ccc1)Cc1cnccc1
• Canonical SMILES: Cc1nccc(c1)c1cccc(c1)c1ccn(n1)Cc1cccnc1
• InChI: InChI=1S/C21H18N4/c1-16-12-19(7-10-23-16)18-5-2-6-20(13-18)21-8-11-25(24-21)15-17-4-3-9-22-14-17/h2-14H,15H2,1H3
• InChIKey: XSKNDPFFNIYDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC传统名: 2-methyl-4-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• 别名: 2-methyl-4-{3-[1-(3-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9473548
• LogD (pH = 7.4): 3.4906137
• Log P: 3.5019054
• 摩尔折射率: 109.7521 cm^3
• 极化性: 40.50628 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.28
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4