1-ethyl-4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole

• ChemBase编号: 350970
• 分子式: C19H20F3N5
• 平均质量: 375.3908096
• 单一同位素质量: 375.16708033
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cn(nc1)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCn1ncc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5/c1-2-27-11-13(9-23-27)10-26-8-7-17-16(12-26)18(25-24-17)14-3-5-15(6-4-14)19(20,21)22/h3-6,9,11H,2,7-8,10,12H2,1H3,(H,24,25)
• InChIKey: TZNDVGOAMURVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrazole
• 别名: 5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.388801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3534617
• LogD (pH = 7.4): 3.001308
• Log P: 3.37008
• 摩尔折射率: 110.5881 cm^3
• 极化性: 37.118565 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.33
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3