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

• ChemBase编号: 473956
• 分子式: C21H19FN6
• 平均质量: 374.4141632
• 单一同位素质量: 374.16552286
• SMILES: c12c(cnn1Cc1ccc(F)cc1)CN(C2)Cc1nnn(c1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H19FN6/c22-18-8-6-16(7-9-18)11-28-21-15-26(12-17(21)10-23-28)13-19-14-27(25-24-19)20-4-2-1-3-5-20/h1-10,14H,11-13,15H2
• InChIKey: HFFSYLWWEYOXSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.354723
• LogD (pH = 7.4): 3.3913069
• Log P: 3.3917937
• 摩尔折射率: 117.5743 cm^3
• 极化性: 40.24366 Å^3
• 极化表面积: 51.77 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: 2.12
• LOG S: -2.73
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5