5-(3-fluorobenzoyl)-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 545970
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(F)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C20H18FN3O2/c1-26-16-7-3-4-13(11-16)19-17-12-24(9-8-18(17)22-23-19)20(25)14-5-2-6-15(21)10-14/h2-7,10-11H,8-9,12H2,1H3,(H,22,23)
• InChIKey: DLVDKPMSACSQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorobenzoyl)-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(3-fluorobenzoyl)-3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3-fluorobenzoyl)-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.022642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0491078
• LogD (pH = 7.4): 3.0491889
• Log P: 3.0491898
• 摩尔折射率: 97.9711 cm^3
• 极化性: 37.4674 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.58
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3