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

• ChemBase编号: 778707
• 分子式: C17H18F2N4O2
• 平均质量: 348.3472264
• 单一同位素质量: 348.13978228
• SMILES: c12c(n[nH]c2CCN(C(=O)N2CCOCC2)C1)c1c(F)cccc1F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1c(F)cccc1F)N1CCOCC1
• InChI: InChI=1S/C17H18F2N4O2/c18-12-2-1-3-13(19)15(12)16-11-10-23(5-4-14(11)20-21-16)17(24)22-6-8-25-9-7-22/h1-3H,4-10H2,(H,20,21)
• InChIKey: KRHBZVJZWPPXHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.91526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3906823
• LogD (pH = 7.4): 1.3906817
• Log P: 1.3906947
• 摩尔折射率: 88.5984 cm^3
• 极化性: 33.803383 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.91
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1