4-methyl-1-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-1H-pyrazole

• ChemBase编号: 636142
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c1(C(=O)c2cc(n3ncc(c3)C)ccc2)n(ccn1)C
• Canonical SMILES: Cc1cnn(c1)c1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C15H14N4O/c1-11-9-17-19(10-11)13-5-3-4-12(8-13)14(20)15-16-6-7-18(15)2/h3-10H,1-2H3
• InChIKey: PIWJDPIAZVBGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-1H-pyrazole
• IUPAC传统名: 4-methyl-1-[3-(1-methylimidazole-2-carbonyl)phenyl]pyrazole
• 别名: (1-methyl-1H-imidazol-2-yl)[3-(4-methyl-1H-pyrazol-1-yl)phenyl]methanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.498729
• LogD (pH = 7.4): 2.5143857
• Log P: 2.5145898
• 摩尔折射率: 77.3651 cm^3
• 极化性: 29.401646 Å^3
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.17
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3