1-(cyclopropylmethyl)-5-(2-fluorophenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 571031
• 分子式: C14H13FN4
• 平均质量: 256.2782232
• 单一同位素质量: 256.11242466
• SMILES: c12nc([nH]c1cnn2CC1CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C14H13FN4/c15-11-4-2-1-3-10(11)13-17-12-7-16-19(14(12)18-13)8-9-5-6-9/h1-4,7,9H,5-6,8H2,(H,17,18)
• InChIKey: LIWJVCKPPLCNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.851127
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6335752
• LogD (pH = 7.4): 2.6330395
• Log P: 2.6464264
• 摩尔折射率: 91.334 cm^3
• 极化性: 27.26601 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.17
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3