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

• ChemBase编号: 319121
• 分子式: C19H16FN7
• 平均质量: 361.3756432
• 单一同位素质量: 361.14512177
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2c(C1)cnn2Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H16FN7/c20-16-8-6-14(7-9-16)11-26-18-13-25(12-15(18)10-21-26)19-22-23-24-27(19)17-4-2-1-3-5-17/h1-10H,11-13H2
• InChIKey: YJRJZAMDYANYIP-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]pyrazol-5-yl}-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-1-phenyl-1,2,3,4-tetrazole
• 别名: 1-(4-fluorobenzyl)-5-(1-phenyl-1H-tetrazol-5-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): 3.493652
• LogD (pH = 7.4): 3.4937
• Log P: 3.4937007
• 摩尔折射率: 113.6719 cm^3
• 极化性: 37.160164 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.55
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4