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

• ChemBase编号: 733352
• 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)Cc1cocc1
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)Cc1cocc1
• InChI: InChI=1S/C14H20N4O3S/c1-22(19,20)15-8-13-7-14-10-17(4-2-5-18(14)16-13)9-12-3-6-21-11-12/h3,6-7,11,15H,2,4-5,8-10H2,1H3
• InChIKey: FMSTXGPEGXKQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[5-(furan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• 别名: N-{[5-(3-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: 10.193562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0552526
• LogD (pH = 7.4): -0.6356567
• Log P: -0.46321705
• 摩尔折射率: 94.4 cm^3
• 极化性: 32.565617 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