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

• ChemBase编号: 376180
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ncc(nc2)C)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1n(cnc1c1ccccc1)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C22H22N6/c1-4-10-28-14-20(17(3)26-28)22-21(18-8-6-5-7-9-18)25-15-27(22)13-19-12-23-16(2)11-24-19/h4-9,11-12,14-15H,1,10,13H2,2-3H3
• InChIKey: HWYLLMNZKWXKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3517966
• LogD (pH = 7.4): 2.469425
• Log P: 2.4712045
• 摩尔折射率: 120.7131 cm^3
• 极化性: 44.3017 Å^3
• 极化表面积: 61.42 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: 2.44
• LOG S: -3.98
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6