5-chloro-2-methoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzene-1-sulfonamide

• ChemBase编号: 648793
• 分子式: C15H19ClN4O3S
• 平均质量: 370.85436
• 单一同位素质量: 370.08663917
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1nn2c(c1)CNCCC2)Cl
• InChI: InChI=1S/C15H19ClN4O3S/c1-23-14-4-3-11(16)7-15(14)24(21,22)18-9-12-8-13-10-17-5-2-6-20(13)19-12/h3-4,7-8,17-18H,2,5-6,9-10H2,1H3
• InChIKey: RTSLGKVONVWISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzene-1-sulfonamide
• IUPAC传统名: 5-chloro-2-methoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzenesulfonamide
• 别名: 5-chloro-2-methoxy-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: 9.096578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0246983
• LogD (pH = 7.4): -0.39947933
• Log P: 0.41982955
• 摩尔折射率: 103.3963 cm^3
• 极化性: 36.389484 Å^3
• 极化表面积: 85.25 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: 1.2
• LOG S: -1.92
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4