N-{[5-(3-fluoropyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 637725
• 分子式: C14H18FN5O2S
• 平均质量: 339.3884232
• 单一同位素质量: 339.11652406
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(c1ncccc1F)C2
• Canonical SMILES: Fc1cccnc1N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C14H18FN5O2S/c1-23(21,22)17-9-11-8-12-10-19(6-3-7-20(12)18-11)14-13(15)4-2-5-16-14/h2,4-5,8,17H,3,6-7,9-10H2,1H3
• InChIKey: ZYPNBASELSVTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-fluoropyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[5-(3-fluoropyridin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• 别名: N-{[5-(3-fluoropyridin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.192577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06766225
• LogD (pH = 7.4): 0.08185942
• Log P: 0.08267155
• 摩尔折射率: 96.1455 cm^3
• 极化性: 32.309566 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.78
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3