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

• ChemBase编号: 624627
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)Cn1nc(cc1)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C)Cn1ccc(n1)c1ccccc1C
• InChI: InChI=1S/C22H21N5O/c1-16-8-6-7-11-19(16)20-12-13-26(25-20)15-22(28)23-21-14-17(2)24-27(21)18-9-4-3-5-10-18/h3-14H,15H2,1-2H3,(H,23,28)
• InChIKey: VGYDRXBJMAYWRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.752716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.166003
• LogD (pH = 7.4): 4.1663613
• Log P: 4.166368
• 摩尔折射率: 121.3352 cm^3
• 极化性: 43.20085 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