3-methyl-4-({5-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 503302
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2c(cncc2)C)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1n(cnc1c1ccccc1)Cc1ccncc1C)C
• InChI: InChI=1S/C23H23N5/c1-4-12-28-15-21(18(3)26-28)23-22(19-8-6-5-7-9-19)25-16-27(23)14-20-10-11-24-13-17(20)2/h4-11,13,15-16H,1,12,14H2,2-3H3
• InChIKey: DUWRKZLYJMSEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-({5-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-methyl-4-({5-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4-phenylimidazol-1-yl}methyl)pyridine
• 别名: 4-{[5-(1-allyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3813126
• LogD (pH = 7.4): 3.9721124
• Log P: 3.9894562
• 摩尔折射率: 123.8419 cm^3
• 极化性: 45.23864 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.45
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6