N-(5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrimidin-2-yl)benzenesulfonamide

• ChemBase编号: 314121
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: S(=O)(=O)(Nc1ncc(CN2Cc3c(n[nH]c3)CC2)cn1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ncc(cn1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H18N6O2S/c24-26(25,15-4-2-1-3-5-15)22-17-18-8-13(9-19-17)11-23-7-6-16-14(12-23)10-20-21-16/h1-5,8-10H,6-7,11-12H2,(H,20,21)(H,18,19,22)
• InChIKey: LPHUJPLHTGVCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrimidin-2-yl)benzenesulfonamide
• IUPAC传统名: N-(5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrimidin-2-yl)benzenesulfonamide
• 别名: N-[5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)pyrimidin-2-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 6.8166256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8082539
• LogD (pH = 7.4): 0.38646314
• Log P: 0.2957506
• 摩尔折射率: 99.075 cm^3
• 极化性: 37.91018 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.39
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4