4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 536605
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC(=O)N(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O4/c1-22(2)17(24)5-6-18(25)23-8-7-14-13(10-23)19(21-20-14)12-3-4-15-16(9-12)27-11-26-15/h3-4,9H,5-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: UVLJDLHMFOUTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.068901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29839796
• LogD (pH = 7.4): 0.29848924
• Log P: 0.2984905
• 摩尔折射率: 98.8968 cm^3
• 极化性: 38.818745 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4