5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1-methyl-1H-1,2,3-benzotriazole

• ChemBase编号: 701490
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c12c(CN(C(=O)c3cc4nnn(c4cc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C20H17FN6O/c1-25-18-7-4-14(8-17(18)23-24-25)20(28)26-11-15-9-22-27(19(15)12-26)10-13-2-5-16(21)6-3-13/h2-9H,10-12H2,1H3
• InChIKey: XDNNORCYMNMDLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.413638
• LogD (pH = 7.4): 2.4136868
• Log P: 2.4136872
• 摩尔折射率: 124.923 cm^3
• 极化性: 38.73602 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.6
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3