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

• ChemBase编号: 752668
• 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)CCn1c(ncc1)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCc1nccn1CCN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N5/c1-2-18-24-8-10-28(18)12-11-27-9-7-17-16(13-27)19(26-25-17)14-3-5-15(6-4-14)20(21,22)23/h3-6,8,10H,2,7,9,11-13H2,1H3,(H,25,26)
• InChIKey: HBLJCDPGMUESGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31393284
• LogD (pH = 7.4): 2.8181033
• Log P: 3.5914664
• 摩尔折射率: 103.3316 cm^3
• 极化性: 38.884457 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.1
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5