3-{5-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine

• ChemBase编号: 840224
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12c(nc([nH]2)C(Cc2cc3c(OCO3)cc2)C)n(nc1c1cnccc1)C
• Canonical SMILES: CC(c1[nH]c2c(n1)n(nc2c1cccnc1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N5O2/c1-12(8-13-5-6-15-16(9-13)27-11-26-15)19-22-18-17(14-4-3-7-21-10-14)24-25(2)20(18)23-19/h3-7,9-10,12H,8,11H2,1-2H3,(H,22,23)
• InChIKey: JFQNPAUEHBOPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-methyl-4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• 别名: 5-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1-methyl-3-(3-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.739744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8957398
• LogD (pH = 7.4): 3.0772996
• Log P: 3.081973
• 摩尔折射率: 110.7863 cm^3
• 极化性: 40.031147 Å^3
• 极化表面积: 77.85 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: 3.22
• LOG S: -4.59
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4