4-(4-ethoxy-3-methylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide

• ChemBase编号: 350371
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1[nH]c(cc1CNC(=O)CCCc1cc(c(cc1)OCC)C)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CCCc1ccc(c(c1)C)OCC
• InChI: InChI=1S/C19H27N3O3/c1-4-25-18-9-8-15(10-14(18)2)6-5-7-19(23)20-12-16-11-17(13-24-3)22-21-16/h8-11H,4-7,12-13H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: RCAHWZOCKDQXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.778867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5352914
• LogD (pH = 7.4): 2.5353117
• Log P: 2.5353298
• 摩尔折射率: 98.7619 cm^3
• 极化性: 37.64092 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.64
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 10