N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopropanesulfonamide

• ChemBase编号: 711483
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(C1CC1)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C1CC1)C1CCC1
• InChI: InChI=1S/C16H24N4O3S/c21-16(12-3-1-4-12)19-7-2-8-20-14(11-19)9-13(18-20)10-17-24(22,23)15-5-6-15/h9,12,15,17H,1-8,10-11H2
• InChIKey: BGJOGKUDRGPPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopropanesulfonamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopropanesulfonamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.202002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.106768906
• LogD (pH = 7.4): -0.10734036
• Log P: -0.1067335
• 摩尔折射率: 101.0042 cm^3
• 极化性: 35.476334 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.7
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4