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

• ChemBase编号: 532394
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H22N6O2S/c1-26(24,25)18-10-13-9-14-11-22(7-4-8-23(14)21-13)12-17-19-15-5-2-3-6-16(15)20-17/h2-3,5-6,9,18H,4,7-8,10-12H2,1H3,(H,19,20)
• InChIKey: HSLORXSUUWRGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(1H-1,3-benzodiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[5-(1H-1,3-benzodiazol-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• 别名: N-{[5-(1H-benzimidazol-2-ylmethyl)-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: 10.171423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3965058
• LogD (pH = 7.4): -0.31016287
• Log P: -0.24403794
• 摩尔折射率: 110.1241 cm^3
• 极化性: 39.9591 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 0.21
• LOG S: -2.41
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4