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

• ChemBase编号: 822734
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1n(cnc1c1ccccc1)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H18N6/c1-13-8-17(24-23-13)19-18(15-6-4-3-5-7-15)22-12-25(19)11-16-10-20-14(2)9-21-16/h3-10,12H,11H2,1-2H3,(H,23,24)
• InChIKey: KRQGBHSLKSVDRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.758991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4175594
• LogD (pH = 7.4): 1.5345137
• Log P: 1.5362797
• 摩尔折射率: 96.2119 cm^3
• 极化性: 38.98642 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.44
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4