6-fluoro-2-{2-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 485263
• 分子式: C21H19F2N5
• 平均质量: 379.4058664
• 单一同位素质量: 379.16085207
• SMILES: c12c(n[nH]c1CCN(C2)CCc1nc2c([nH]1)cc(cc2)F)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CCc1[nH]c3c(n1)ccc(c3)F)CC2
• InChI: InChI=1S/C21H19F2N5/c22-14-3-1-2-13(10-14)21-16-12-28(8-6-17(16)26-27-21)9-7-20-24-18-5-4-15(23)11-19(18)25-20/h1-5,10-11H,6-9,12H2,(H,24,25)(H,26,27)
• InChIKey: UWGDTYFEJVHWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{2-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{2-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-3H-1,3-benzodiazole
• 别名: 5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.031623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45547116
• LogD (pH = 7.4): 2.7734349
• Log P: 3.5894048
• 摩尔折射率: 104.3321 cm^3
• 极化性: 41.134285 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -4.32
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4