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

• ChemBase编号: 562919
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)Nc1c(C)cnn1C(CC)CC
• InChI: InChI=1S/C19H27N3O2/c1-5-16(6-2)22-19(14(4)13-20-22)21-18(23)12-15-8-10-17(11-9-15)24-7-3/h8-11,13,16H,5-7,12H2,1-4H3,(H,21,23)
• InChIKey: UGWMIBKRWUDPGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 108.268 cm^3
• 极化性: 36.858894 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.994801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.093371
• LogD (pH = 7.4): 4.093432
• Log P: 4.093433

Provided by Chembridge

• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.32