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

• ChemBase编号: 730065
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C15H26N4O2S/c1-22(20,21)16-11-13-10-15-12-18(8-5-9-19(15)17-13)14-6-3-2-4-7-14/h10,14,16H,2-9,11-12H2,1H3
• InChIKey: KFTCZIFHOMDBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-[(5-cyclohexyl-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: 10.197671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1151268
• LogD (pH = 7.4): -0.34258723
• Log P: 0.47133484
• 摩尔折射率: 98.2882 cm^3
• 极化性: 34.548126 Å^3
• 极化表面积: 67.23 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: 0.8
• LOG S: -1.26
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3