1-[2-({[methyl(propan-2-yl)sulfamoyl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 511660
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N(C(C)C)C)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(N(S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)C)C
• InChI: InChI=1S/C14H25N5O3S/c1-11(2)17(4)23(21,22)15-9-13-8-14-10-18(12(3)20)6-5-7-19(14)16-13/h8,11,15H,5-7,9-10H2,1-4H3
• InChIKey: INGFDSWJSMSVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[methyl(propan-2-yl)sulfamoyl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[isopropyl(methyl)sulfamoyl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: N'-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N-isopropyl-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.105102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3363976
• LogD (pH = 7.4): -1.337119
• Log P: -1.3363607
• 摩尔折射率: 99.2807 cm^3
• 极化性: 34.773315 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.09
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3