4-(1H-pyrazol-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzene-1-sulfonamide

• ChemBase编号: 368063
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CNCCC2)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)n1cccn1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N6O2S/c24-26(25,17-5-3-15(4-6-17)22-9-2-8-19-22)20-12-14-11-16-13-18-7-1-10-23(16)21-14/h2-6,8-9,11,18,20H,1,7,10,12-13H2
• InChIKey: ANFIAYVADBOYAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-(pyrazol-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzenesulfonamide
• 别名: 4-(1H-pyrazol-1-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.661713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.395438
• LogD (pH = 7.4): -0.7665232
• Log P: 0.48936096
• 摩尔折射率: 110.49 cm^3
• 极化性: 39.012016 Å^3
• 极化表面积: 93.84 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: 0.13
• LOG S: -2.33
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 4