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

• ChemBase编号: 407803
• 分子式: C21H18N4
• 平均质量: 326.39442
• 单一同位素质量: 326.1531466
• SMILES: n1n(ccc1c1cc(c2ncccc2C)ccc1)Cc1cnccc1
• Canonical SMILES: Cc1cccnc1c1cccc(c1)c1ccn(n1)Cc1cccnc1
• InChI: InChI=1S/C21H18N4/c1-16-5-3-11-23-21(16)19-8-2-7-18(13-19)20-9-12-25(24-20)15-17-6-4-10-22-14-17/h2-14H,15H2,1H3
• InChIKey: SREMSCCXPLXIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC传统名: 3-methyl-2-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• 别名: 3-methyl-2-{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): 4.0408864
• LogD (pH = 7.4): 4.2663784
• Log P: 4.269807
• 摩尔折射率: 109.8298 cm^3
• 极化性: 40.510468 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: 3.43
• LOG S: -3.21
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4