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

• ChemBase编号: 486591
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(C1CCCCC1)CCC2)C(C)C
• Canonical SMILES: CC(S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C17H30N4O2S/c1-14(2)24(22,23)18-12-15-11-17-13-20(9-6-10-21(17)19-15)16-7-4-3-5-8-16/h11,14,16,18H,3-10,12-13H2,1-2H3
• InChIKey: LAFJKBNYKZIGRO-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)propane-2-sulfonamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propane-2-sulfonamide
• 别名: N-[(5-cyclohexyl-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: 10.401333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0374314
• LogD (pH = 7.4): 0.73537385
• Log P: 1.5490962
• 摩尔折射率: 107.7032 cm^3
• 极化性: 38.221645 Å^3
• 极化表面积: 67.23 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: 1.68
• LOG S: -2.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4