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

• ChemBase编号: 618006
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2)C(C)C
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C(C)C)C1CCC1
• InChI: InChI=1S/C16H26N4O3S/c1-12(2)24(22,23)17-10-14-9-15-11-19(7-4-8-20(15)18-14)16(21)13-5-3-6-13/h9,12-13,17H,3-8,10-11H2,1-2H3
• InChIKey: OIQZICWPEFESLE-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)propane-2-sulfonamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propane-2-sulfonamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propane-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.397987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20105232
• LogD (pH = 7.4): 0.20069823
• Log P: 0.20108494
• 摩尔折射率: 102.9604 cm^3
• 极化性: 36.19093 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: 0.07
• LOG S: -3.15
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4