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

• ChemBase编号: 466554
• 分子式: C18H15F2N3O2
• 平均质量: 343.3274064
• 单一同位素质量: 343.11323318
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(cco2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]c2c1CN(CC2)C(=O)c1occc1C
• InChI: InChI=1S/C18H15F2N3O2/c1-10-5-7-25-17(10)18(24)23-6-4-15-12(9-23)16(22-21-15)11-2-3-13(19)14(20)8-11/h2-3,5,7-8H,4,6,9H2,1H3,(H,21,22)
• InChIKey: GPHOMPDSBHEGHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.038173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9231458
• LogD (pH = 7.4): 2.92323
• Log P: 2.9232311
• 摩尔折射率: 89.1564 cm^3
• 极化性: 33.31579 Å^3

Provided by Chembridge

• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.27