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

• ChemBase编号: 349033
• 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)Cc1ncccc1
• Canonical SMILES: Cc1nccc(c1)c1cccc(c1)c1ccn(n1)Cc1ccccn1
• InChI: InChI=1S/C21H18N4/c1-16-13-18(8-11-22-16)17-5-4-6-19(14-17)21-9-12-25(24-21)15-20-7-2-3-10-23-20/h2-14H,15H2,1H3
• InChIKey: VUNRXSMQGXAFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC传统名: 2-methyl-4-{3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• 别名: 2-methyl-4-{3-[1-(2-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): 3.1139853
• LogD (pH = 7.4): 3.573528
• Log P: 3.5833774
• 摩尔折射率: 109.2299 cm^3
• 极化性: 40.507504 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