N-{[5-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 487504
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(CN(S(=O)(=O)C)C)cc1)C1CC1
• Canonical SMILES: CN(S(=O)(=O)C)Cc1ccc(o1)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C17H24N4O3S/c1-20(25(2,22)23)9-13-5-6-14(24-13)10-21-8-7-16-15(11-21)17(19-18-16)12-3-4-12/h5-6,12H,3-4,7-11H2,1-2H3,(H,18,19)
• InChIKey: GCUPGAWFSZKMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-({5-[(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-2-furyl}methyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.696153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4943092
• LogD (pH = 7.4): 0.008097915
• Log P: 0.22923194
• 摩尔折射率: 96.8722 cm^3
• 极化性: 37.267902 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.87
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5