4-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 684555
• 分子式: C22H20N8
• 平均质量: 396.4478
• 单一同位素质量: 396.18109268
• SMILES: n1(ncc(c1)C)c1cc(c2cc(c3nn(Cc4n(cnc4)C)cc3)ccc2)ncn1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)c1cccc(c1)c1ccn(n1)Cc1cncn1C
• InChI: InChI=1S/C22H20N8/c1-16-10-26-30(12-16)22-9-21(24-14-25-22)18-5-3-4-17(8-18)20-6-7-29(27-20)13-19-11-23-15-28(19)2/h3-12,14-15H,13H2,1-2H3
• InChIKey: FJEWKTOBCNGFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-(3-{1-[(3-methylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)-6-(4-methylpyrazol-1-yl)pyrimidine
• 别名: 4-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.948535
• LogD (pH = 7.4): 3.4217467
• Log P: 3.4871247
• 摩尔折射率: 127.2121 cm^3
• 极化性: 45.373768 Å^3
• 极化表面积: 79.24 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: 0
• Log P: 2.86
• LOG S: -4.54
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5