4-(3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}benzoyl)morpholine

• ChemBase编号: 579031
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2)CC1)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCc2c(C1)c[nH]n2)N1CCOCC1
• InChI: InChI=1S/C17H20N4O4S/c22-17(20-6-8-25-9-7-20)13-2-1-3-15(10-13)26(23,24)21-5-4-16-14(12-21)11-18-19-16/h1-3,10-11H,4-9,12H2,(H,18,19)
• InChIKey: FMCKFBTURUEUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}benzoyl)morpholine
• IUPAC传统名: 4-(3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}benzoyl)morpholine
• 别名: 5-{[3-(morpholin-4-ylcarbonyl)phenyl]sulfonyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.626713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2044362
• LogD (pH = 7.4): 0.2044888
• Log P: 0.20448972
• 摩尔折射率: 96.9874 cm^3
• 极化性: 37.046925 Å^3
• 极化表面积: 95.6 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.84
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 2