2-methoxy-6-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

• ChemBase编号: 510733
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: n1n(ccc1c1cc(c2nc(OC)ccc2)ccc1)Cc1ccncc1
• Canonical SMILES: COc1cccc(n1)c1cccc(c1)c1ccn(n1)Cc1ccncc1
• InChI: InChI=1S/C21H18N4O/c1-26-21-7-3-6-19(23-21)17-4-2-5-18(14-17)20-10-13-25(24-20)15-16-8-11-22-12-9-16/h2-14H,15H2,1H3
• InChIKey: IYNLVIDZLLRCEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC传统名: 2-methoxy-6-{3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• 别名: 2-methoxy-6-{3-[1-(4-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0107274
• LogD (pH = 7.4): 4.1901503
• Log P: 4.193172
• 摩尔折射率: 111.5653 cm^3
• 极化性: 41.20806 Å^3
• 极化表面积: 52.83 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: 4.05
• LOG S: -3.85
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5