2-(2H-1,3-benzodioxol-5-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 340721
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1cc2c(OCO2)cc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O3/c1-13(16-11-22-24(14(16)2)19-5-3-4-8-21-19)23-20(25)10-15-6-7-17-18(9-15)27-12-26-17/h3-9,11,13H,10,12H2,1-2H3,(H,23,25)
• InChIKey: HJMVPUAEVUDPOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.781354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4540472
• LogD (pH = 7.4): 2.4541724
• Log P: 2.454174
• 摩尔折射率: 100.5508 cm^3
• 极化性: 38.23914 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.29
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5