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

• ChemBase编号: 794133
• 分子式: C22H19F2N3O2
• 平均质量: 395.4019664
• 单一同位素质量: 395.1445333
• SMILES: c12c(n[nH]c2CCN(C(=O)C2Cc3c(OC2)cccc3)C1)c1c(c(F)ccc1)F
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCc2c(C1)c(n[nH]2)c1cccc(c1F)F
• InChI: InChI=1S/C22H19F2N3O2/c23-17-6-3-5-15(20(17)24)21-16-11-27(9-8-18(16)25-26-21)22(28)14-10-13-4-1-2-7-19(13)29-12-14/h1-7,14H,8-12H2,(H,25,26)
• InChIKey: ZPRKPQRPRJEJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.084626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.39739
• LogD (pH = 7.4): 3.3974168
• Log P: 3.397418
• 摩尔折射率: 104.9278 cm^3
• 极化性: 40.32371 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: 3.29
• LOG S: -4.89
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2