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

• ChemBase编号: 542331
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1Oc2c(CC1)cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C22H20FN3O2/c23-16-8-5-15(6-9-16)21-17-13-26(12-11-18(17)24-25-21)22(27)20-10-7-14-3-1-2-4-19(14)28-20/h1-6,8-9,20H,7,10-13H2,(H,24,25)
• InChIKey: MNHZYAKMVAUOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-3-(4-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3,4-dihydro-2H-chromen-2-ylcarbonyl)-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.091401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5659041
• LogD (pH = 7.4): 3.5660024
• Log P: 3.5660038
• 摩尔折射率: 104.4554 cm^3
• 极化性: 40.63526 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.88
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2