N-(2-methylphenyl)-2-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}acetamide

• ChemBase编号: 487153
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CNC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-14-7-5-6-10-17(14)22-19(25)12-21-20(26)18-11-15(23-24-18)13-27-16-8-3-2-4-9-16/h2-11H,12-13H2,1H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: RFEZSFZSKZKLAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-2-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}acetamide
• IUPAC传统名: N-(2-methylphenyl)-2-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}acetamide
• 别名: N-{2-[(2-methylphenyl)amino]-2-oxoethyl}-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.104051
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6499994
• LogD (pH = 7.4): 2.6418147
• Log P: 2.650106
• 摩尔折射率: 103.7049 cm^3
• 极化性: 38.33741 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.11
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7