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

• ChemBase编号: 615396
• 分子式: C18H16F2N4O
• 平均质量: 342.3426464
• 单一同位素质量: 342.12921759
• SMILES: c12c(n[nH]c2CCN(C(=O)c2[nH]cc(c2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O/c1-10-6-16(21-8-10)18(25)24-5-4-15-12(9-24)17(23-22-15)11-2-3-13(19)14(20)7-11/h2-3,6-8,21H,4-5,9H2,1H3,(H,22,23)
• InChIKey: BKSTUUXWIIUMOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.958218
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8627844
• LogD (pH = 7.4): 2.8628685
• Log P: 2.8628697
• 摩尔折射率: 91.4018 cm^3
• 极化性: 34.121273 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.4
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2