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

• ChemBase编号: 436996
• 分子式: C18H32N4O2S
• 平均质量: 368.53728
• 单一同位素质量: 368.22459728
• SMILES: c12n(nc(c1)CNS(=O)(=O)CCCC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCCCS(=O)(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H32N4O2S/c1-2-3-12-25(23,24)19-14-16-13-18-15-21(10-7-11-22(18)20-16)17-8-5-4-6-9-17/h13,17,19H,2-12,14-15H2,1H3
• InChIKey: LFTAMOPBXSPNLC-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)butane-1-sulfonamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butane-1-sulfonamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]butane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.928442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6388958
• LogD (pH = 7.4): 1.1330678
• Log P: 1.8472078
• 摩尔折射率: 112.2856 cm^3
• 极化性: 40.059635 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.92
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6