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

• ChemBase编号: 614678
• 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)Cc1c(nn(c1)CC)C)c1c(F)cccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1)c(n[nH]2)c1ccccc1F)C
• InChI: InChI=1S/C19H22FN5/c1-3-25-11-14(13(2)23-25)10-24-9-8-18-16(12-24)19(22-21-18)15-6-4-5-7-17(15)20/h4-7,11H,3,8-10,12H2,1-2H3,(H,21,22)
• InChIKey: LGZCHKMEMPROFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84921694
• LogD (pH = 7.4): 2.4539042
• Log P: 2.7663038
• 摩尔折射率: 109.4223 cm^3
• 极化性: 37.582474 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.59
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3