2-(2H-1,3-benzodioxol-5-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 335746
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H17N3O3/c1-9-12(10(2)18-17-9)7-16-15(19)6-11-3-4-13-14(5-11)21-8-20-13/h3-5H,6-8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: BSAUMYLMGPSCJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.007722
• LogD (pH = 7.4): 1.0105139
• Log P: 1.0105497
• 摩尔折射率: 77.8926 cm^3
• 极化性: 29.473913 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.35
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4