2-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}-N-methyl-2-phenylacetamide

• ChemBase编号: 736580
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)NC(C(=O)NC)c2ccccc2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CNC(=O)C(c1ccccc1)NC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C20H20N4O3/c1-21-20(26)18(13-7-4-3-5-8-13)23-19(25)16-12-22-24-17(16)14-9-6-10-15(11-14)27-2/h3-12,18H,1-2H3,(H,21,26)(H,22,24)(H,23,25)
• InChIKey: JCHRICHCQZKKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}-N-methyl-2-phenylacetamide
• IUPAC传统名: 2-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}-N-methyl-2-phenylacetamide
• 别名: 3-(3-methoxyphenyl)-N-[2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.66728
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0582438
• LogD (pH = 7.4): 2.0559733
• Log P: 2.0582967
• 摩尔折射率: 102.1093 cm^3
• 极化性: 39.763878 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.6
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6