2-(3-{1-[(3-methoxyphenyl)methyl]-1H-pyrazol-3-yl}phenyl)-3-methylpyrazine

• ChemBase编号: 317517
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1n(ccc1c1cc(c2nccnc2C)ccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1ccc(n1)c1cccc(c1)c1nccnc1C
• InChI: InChI=1S/C22H20N4O/c1-16-22(24-11-10-23-16)19-7-4-6-18(14-19)21-9-12-26(25-21)15-17-5-3-8-20(13-17)27-2/h3-14H,15H2,1-2H3
• InChIKey: FSFHFWSOIZACBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(3-methoxyphenyl)methyl]-1H-pyrazol-3-yl}phenyl)-3-methylpyrazine
• IUPAC传统名: 2-(3-{1-[(3-methoxyphenyl)methyl]pyrazol-3-yl}phenyl)-3-methylpyrazine
• 别名: 2-{3-[1-(3-methoxybenzyl)-1H-pyrazol-3-yl]phenyl}-3-methylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7299578
• LogD (pH = 7.4): 3.7300828
• Log P: 3.7300844
• 摩尔折射率: 115.8433 cm^3
• 极化性: 42.978077 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: 3.88
• LOG S: -5.12
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5