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

• ChemBase编号: 477114
• 分子式: C20H22F3N5
• 平均质量: 389.4173896
• 单一同位素质量: 389.18273039
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccn1)C(C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(n1ccnc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H22F3N5/c1-13(2)28-10-8-24-18(28)12-27-9-7-17-16(11-27)19(26-25-17)14-3-5-15(6-4-14)20(21,22)23/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,25,26)
• InChIKey: OGWHELNFIUOJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-2-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC传统名: 1-isopropyl-2-({3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)imidazole
• 别名: 5-[(1-isopropyl-1H-imidazol-2-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: 14.388775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1751504
• LogD (pH = 7.4): 3.4326625
• Log P: 3.5371675
• 摩尔折射率: 103.282 cm^3
• 极化性: 38.95682 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.34
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4