N-(2H-1,3-benzodioxol-5-ylmethyl)-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 569580
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)Cc2ccncc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C21H22N4O3/c1-2-3-17-11-18(24-23-17)21(26)25(12-15-6-8-22-9-7-15)13-16-4-5-19-20(10-16)28-14-27-19/h4-11H,2-3,12-14H2,1H3,(H,23,24)
• InChIKey: SPJJUGMDLXKBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.758784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5166647
• LogD (pH = 7.4): 2.6229339
• Log P: 2.6264052
• 摩尔折射率: 105.1493 cm^3
• 极化性: 39.86196 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.96
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7