N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 753430
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)COc1ccc(cc1)C(=O)CC)C
• InChI: InChI=1S/C18H23N3O4/c1-4-17(22)13-5-7-16(8-6-13)25-12-18(23)21(2)10-14-9-15(11-24-3)20-19-14/h5-9H,4,10-12H2,1-3H3,(H,19,20)
• InChIKey: WIXLSYRDWOZXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(4-propanoylphenoxy)acetamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 11.776023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0980195
• LogD (pH = 7.4): 1.0980393
• Log P: 1.0980576
• 摩尔折射率: 94.4735 cm^3
• 极化性: 35.95274 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.66
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 9