2-{3-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 713017
• 分子式: C19H18ClN7O
• 平均质量: 395.84552
• 单一同位素质量: 395.12613591
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1nc(c2cn(nc2)c2ccc(cc2)Cl)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ccc(n1)c1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClN7O/c1-13-9-18(25(2)23-13)22-19(28)12-26-8-7-17(24-26)14-10-21-27(11-14)16-5-3-15(20)4-6-16/h3-11H,12H2,1-2H3,(H,22,28)
• InChIKey: SPRSMJDKVOTRNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6841342
• LogD (pH = 7.4): 2.6848412
• Log P: 2.6848512
• 摩尔折射率: 130.0022 cm^3
• 极化性: 41.82992 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: 3.15
• LOG S: -4.78
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5