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

• ChemBase编号: 823617
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(c2n(c3cc(NS(=O)(=O)C)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CS(=O)(=O)Nc1cccc(c1)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H20N6O2S/c1-26(24,25)21-13-4-2-5-14(10-13)22-9-7-19-17(22)16-11-15-12-18-6-3-8-23(15)20-16/h2,4-5,7,9-11,18,21H,3,6,8,12H2,1H3
• InChIKey: NLAJLSACDNGHLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.90603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7216146
• LogD (pH = 7.4): -1.1310532
• Log P: 0.041931704
• 摩尔折射率: 130.3445 cm^3
• 极化性: 39.725914 Å^3
• 极化表面积: 93.84 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: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.27
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 3