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

• ChemBase编号: 521316
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1nc(c(c1)C)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)Cn1cc(c(n1)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H21N5O/c1-16-8-10-18(11-9-16)22-17(2)14-26(25-22)15-21(28)24-20-12-13-23-27(20)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,24,28)
• InChIKey: NAPOOCOICMATBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-3-(4-methylphenyl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-methyl-3-(4-methylphenyl)pyrazol-1-yl]-N-(2-phenylpyrazol-3-yl)acetamide
• 别名: 2-[4-methyl-3-(4-methylphenyl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.759708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5482783
• LogD (pH = 7.4): 4.5484157
• Log P: 4.548419
• 摩尔折射率: 121.7849 cm^3
• 极化性: 43.202614 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.53
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5