N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 552465
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(C1CC1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)Cc1c(C)[nH][nH]c1=O)C1CC1
• InChI: InChI=1S/C18H23N3O3/c1-3-24-15-6-4-5-13(9-15)11-21(14-7-8-14)17(22)10-16-12(2)19-20-18(16)23/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H2,19,20,23)
• InChIKey: PJEHSUHNWNIVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-cyclopropyl-N-(3-ethoxybenzyl)-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9188004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9431507
• LogD (pH = 7.4): 0.8375958
• Log P: 0.9447045
• 摩尔折射率: 102.7354 cm^3
• 极化性: 34.966076 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.86
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 7