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

• ChemBase编号: 752891
• 分子式: C22H19N7
• 平均质量: 381.43316
• 单一同位素质量: 381.17019364
• SMILES: c1(c2n(c3ncccn3)ccc2)n(cnc1c1ccccc1)Cc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)Cn1cnc(c1c1cccn1c1ncccn1)c1ccccc1
• InChI: InChI=1S/C22H19N7/c1-16-13-18(27-26-16)14-28-15-25-20(17-7-3-2-4-8-17)21(28)19-9-5-12-29(19)22-23-10-6-11-24-22/h2-13,15H,14H2,1H3,(H,26,27)
• InChIKey: AHLLINFBDOQJMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.809037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2516885
• LogD (pH = 7.4): 3.3933682
• Log P: 3.395578
• 摩尔折射率: 122.6966 cm^3
• 极化性: 44.535717 Å^3
• 极化表面积: 77.21 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: 2.72
• LOG S: -4.3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5