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

• ChemBase编号: 739466
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1(nc(cc1C)C)c1cc(c2n(Cc3cn(nc3)C)ccn2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1nccn1Cc1cnn(c1)C
• InChI: InChI=1S/C19H20N6/c1-14-9-15(2)25(22-14)18-6-4-5-17(10-18)19-20-7-8-24(19)13-16-11-21-23(3)12-16/h4-12H,13H2,1-3H3
• InChIKey: RFKHSLQQWZRFRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.109512
• LogD (pH = 7.4): 2.6536763
• Log P: 2.6723053
• 摩尔折射率: 120.63 cm^3
• 极化性: 37.945717 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.93
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4