3-(1H-1,2,3,4-tetrazol-1-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 859264
• 分子式: C17H16F3N7O
• 平均质量: 391.3504496
• 单一同位素质量: 391.13684283
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1nnnc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)CCn1cnnn1
• InChI: InChI=1S/C17H16F3N7O/c18-17(19,20)12-3-1-11(2-4-12)16-13-9-26(7-5-14(13)22-23-16)15(28)6-8-27-10-21-24-25-27/h1-4,10H,5-9H2,(H,22,23)
• InChIKey: JOWQRCNFBHKHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3,4-tetrazol-1-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(1,2,3,4-tetrazol-1-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(1H-tetrazol-1-yl)propanoyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.06266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3787946
• LogD (pH = 7.4): 1.3788855
• Log P: 1.3788867
• 摩尔折射率: 108.2696 cm^3
• 极化性: 35.406116 Å^3
• 极化表面积: 92.59 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.58
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4