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

• ChemBase编号: 631552
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C1CCC1
• InChI: InChI=1S/C14H22N4O3S/c1-22(20,21)15-9-12-8-13-10-17(6-3-7-18(13)16-12)14(19)11-4-2-5-11/h8,11,15H,2-7,9-10H2,1H3
• InChIKey: ZEMKTDXDHWPFNG-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)methanesulfonamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.192519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.876712
• LogD (pH = 7.4): -0.87729675
• Log P: -0.8766765
• 摩尔折射率: 93.5454 cm^3
• 极化性: 32.53076 Å^3
• 极化表面积: 84.3 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: -0.81
• LOG S: -2.2
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3