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

• ChemBase编号: 865082
• 分子式: C19H15F2N7
• 平均质量: 379.3661064
• 单一同位素质量: 379.13569996
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2c(n[nH]c2CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]c2c1CN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H15F2N7/c20-12-6-7-14(16(21)10-12)18-15-11-27(9-8-17(15)22-23-18)19-24-25-26-28(19)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,22,23)
• InChIKey: IJJDGDRUXQEVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenyl-1,2,3,4-tetrazole
• 别名: 3-(2,4-difluorophenyl)-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: 14.090562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8811946
• LogD (pH = 7.4): 3.8812876
• Log P: 3.8812888
• 摩尔折射率: 103.6893 cm^3
• 极化性: 38.18934 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: 4.11
• LOG S: -5.48
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3