3-cyclopropyl-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 371791
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c12c(nc([nH]2)c2cc3c(c(c2)OC)OCO3)n(nc1C1CC1)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc2c([nH]1)c(nn2C)C1CC1
• InChI: InChI=1S/C16H16N4O3/c1-20-16-13(12(19-20)8-3-4-8)17-15(18-16)9-5-10(21-2)14-11(6-9)22-7-23-14/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
• InChIKey: MXGVJGCTRKINSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-cyclopropyl-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-cyclopropyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.094557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.070785
• LogD (pH = 7.4): 2.0918832
• Log P: 2.0998757
• 摩尔折射率: 103.3964 cm^3
• 极化性: 32.524467 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.95
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 3