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

• ChemBase编号: 671207
• 分子式: C22H19N7
• 平均质量: 381.43316
• 单一同位素质量: 381.17019364
• SMILES: c1(n(c2ccc(c3nnc([nH]3)C)cc2)ccn1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H19N7/c1-16-25-21(27-26-16)17-7-9-19(10-8-17)29-14-12-23-22(29)20-6-3-2-5-18(20)15-28-13-4-11-24-28/h2-14H,15H2,1H3,(H,25,26,27)
• InChIKey: OMHCAQCRQWSZNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.684457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5849526
• LogD (pH = 7.4): 2.9724014
• Log P: 2.9824271
• 摩尔折射率: 155.3373 cm^3
• 极化性: 43.83714 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 2.38
• LOG S: -4.01
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5