1-ethyl-4-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 727581
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cn(nc2)CC)C1)c1c(F)cccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C18H18FN5O/c1-2-24-10-12(9-20-24)18(25)23-8-7-16-14(11-23)17(22-21-16)13-5-3-4-6-15(13)19/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,22)
• InChIKey: KQVLGFRBNSGBLK-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]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 1-ethyl-4-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazole
• 别名: 5-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.991483
• LogD (pH = 7.4): 1.991528
• Log P: 1.9915291
• 摩尔折射率: 105.1599 cm^3
• 极化性: 35.38599 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2