3-cyclopropyl-5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 477483
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(nc([nH]2)c2cc3c(cc2OC)CCC3)n(nc1C1CC1)C
• Canonical SMILES: COc1cc2CCCc2cc1c1[nH]c2c(n1)n(nc2C1CC1)C
• InChI: InChI=1S/C18H20N4O/c1-22-18-16(15(21-22)10-6-7-10)19-17(20-18)13-8-11-4-3-5-12(11)9-14(13)23-2/h8-10H,3-7H2,1-2H3,(H,19,20)
• InChIKey: ULZGASITRPOVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-cyclopropyl-5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-cyclopropyl-5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.868338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4663725
• LogD (pH = 7.4): 3.471378
• Log P: 3.4843278
• 摩尔折射率: 110.5107 cm^3
• 极化性: 34.692226 Å^3

Provided by Chembridge

• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.6