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

• ChemBase编号: 458858
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c12c(n[nH]c2CCN(C(=O)C2(CNCCC2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C1(C)CCCNC1)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N4O/c1-19(6-2-7-22-11-19)18(26)25-8-5-16-13(10-25)17(24-23-16)12-3-4-14(20)15(21)9-12/h3-4,9,22H,2,5-8,10-11H2,1H3,(H,23,24)
• InChIKey: GDWZNYNISHHOLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.038321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8912952
• LogD (pH = 7.4): 0.004133964
• Log P: 2.3108883
• 摩尔折射率: 95.8324 cm^3
• 极化性: 37.096996 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.28
• LOG S: -3.77
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2