N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(quinolin-8-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 654658
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c1)c1c2ncccc2ccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc(c1)c1cccc2c1nccc2
• InChI: InChI=1S/C19H18N6O/c1-13-9-17(24(2)23-13)22-18(26)12-25-11-15(10-21-25)16-7-3-5-14-6-4-8-20-19(14)16/h3-11H,12H2,1-2H3,(H,22,26)
• InChIKey: PVOALDIRNDUMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(quinolin-8-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-[4-(quinolin-8-yl)pyrazol-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-(4-quinolin-8-yl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.067151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.756946
• LogD (pH = 7.4): 1.7666662
• Log P: 1.7667923
• 摩尔折射率: 121.129 cm^3
• 极化性: 39.530556 Å^3
• 极化表面积: 77.63 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: 1.78
• LOG S: -3.25
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4