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

• ChemBase编号: 552457
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c12c(n[nH]c1CCN(C2)Cc1[nH]c(nc1C)CC)c1cc(F)ccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F)C
• InChI: InChI=1S/C19H22FN5/c1-3-18-21-12(2)17(22-18)11-25-8-7-16-15(10-25)19(24-23-16)13-5-4-6-14(20)9-13/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: LVYSZEILLSEOSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11821808
• LogD (pH = 7.4): 2.2893658
• Log P: 2.6067674
• 摩尔折射率: 97.6702 cm^3
• 极化性: 37.59076 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: 3.03
• LOG S: -4.59
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3