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

• ChemBase编号: 382659
• 分子式: C22H18N6O
• 平均质量: 382.41792
• 单一同位素质量: 382.15420923
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(nc1)C)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: Cc1cnc(cn1)Cn1cnc(c1c1ccc(o1)c1ccn[nH]1)c1ccccc1
• InChI: InChI=1S/C22H18N6O/c1-15-11-24-17(12-23-15)13-28-14-25-21(16-5-3-2-4-6-16)22(28)20-8-7-19(29-20)18-9-10-26-27-18/h2-12,14H,13H2,1H3,(H,26,27)
• InChIKey: VPJQLTJOGVWMGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.224221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.987643
• LogD (pH = 7.4): 2.0311491
• Log P: 2.0323825
• 摩尔折射率: 109.025 cm^3
• 极化性: 45.075897 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.71
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5