N-cyclopropyl-2-(4-propanoylphenoxy)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 591353
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)C(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N3O3/c1-5-20(25)16-6-10-18(11-7-16)27-13-21(26)24(17-8-9-17)12-19-14(2)22-23(4)15(19)3/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3
• InChIKey: XUCNPJDWNWPBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(4-propanoylphenoxy)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(4-propanoylphenoxy)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-(4-propionylphenoxy)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.347933
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1389086
• LogD (pH = 7.4): 2.1409538
• Log P: 2.14098
• 摩尔折射率: 115.7195 cm^3
• 极化性: 39.799267 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8