3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-(2-methoxyphenyl)pyridazine

• ChemBase编号: 334455
• 分子式: C23H20FN5O
• 平均质量: 401.4362032
• 单一同位素质量: 401.16518851
• SMILES: c12c(CN(C2)c2nnc(c3c(OC)cccc3)cc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C23H20FN5O/c1-30-22-5-3-2-4-19(22)20-10-11-23(27-26-20)28-14-17-12-25-29(21(17)15-28)13-16-6-8-18(24)9-7-16/h2-12H,13-15H2,1H3
• InChIKey: KPYUPCFFEBCZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-(2-methoxyphenyl)pyridazine
• IUPAC传统名: 3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-(2-methoxyphenyl)pyridazine
• 别名: 1-(4-fluorobenzyl)-5-[6-(2-methoxyphenyl)pyridazin-3-yl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0421405
• LogD (pH = 7.4): 4.044417
• Log P: 4.044446
• 摩尔折射率: 126.511 cm^3
• 极化性: 43.50217 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.17
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5