5-[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 462364
• 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(n[nH]c2CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H16FN7/c20-14-8-6-13(7-9-14)18-16-12-26(11-10-17(16)21-22-18)19-23-24-25-27(19)15-4-2-1-3-5-15/h1-9H,10-12H2,(H,21,22)
• InChIKey: FTSMRDSCBGNCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[3-(4-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenyl-1,2,3,4-tetrazole
• 别名: 3-(4-fluorophenyl)-5-(1-phenyl-1H-tetrazol-5-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.412346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.738326
• LogD (pH = 7.4): 3.7385836
• Log P: 3.738587
• 摩尔折射率: 103.4729 cm^3
• 极化性: 38.498863 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 3.95
• LOG S: -5.21
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3