N-(1-methyl-1H-pyrazol-5-yl)-2-{3-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 841335
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c2nn(CC(=O)Nc3n(ncc3)C)cc2)cn(nc1)c1cc(ccc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ccc(n1)c1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C19H19N7O/c1-14-4-3-5-16(10-14)26-12-15(11-21-26)17-7-9-25(23-17)13-19(27)22-18-6-8-20-24(18)2/h3-12H,13H2,1-2H3,(H,22,27)
• InChIKey: BATDSKHFUNKBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-5-yl)-2-{3-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: 2-{3-[1-(3-methylphenyl)pyrazol-4-yl]pyrazol-1-yl}-N-(2-methylpyrazol-3-yl)acetamide
• 别名: 2-[1'-(3-methylphenyl)-1H,1'H-3,4'-bipyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.07724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4627304
• LogD (pH = 7.4): 2.4628553
• Log P: 2.4628577
• 摩尔折射率: 125.6471 cm^3
• 极化性: 39.980297 Å^3
• 极化表面积: 82.56 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: 2.52
• LOG S: -3.98
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5