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

• ChemBase编号: 633645
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1occc1
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccco1
• InChI: InChI=1S/C14H20N4O3S/c1-22(19,20)15-9-12-8-13-10-17(5-3-6-18(13)16-12)11-14-4-2-7-21-14/h2,4,7-8,15H,3,5-6,9-11H2,1H3
• InChIKey: GCKMWZYNZWTUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[5-(furan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• 别名: N-{[5-(2-furylmethyl)-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: 10.193601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1768434
• LogD (pH = 7.4): -0.73023844
• Log P: -0.54321593
• 摩尔折射率: 94.2775 cm^3
• 极化性: 32.566353 Å^3
• 极化表面积: 80.37 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: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.28
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4