N-({5-[3-(methylsulfanyl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase编号: 624983
• 分子式: C14H26N4O2S2
• 平均质量: 346.51184
• 单一同位素质量: 346.14971809
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CCC(SC)C
• Canonical SMILES: CSC(CCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C14H26N4O2S2/c1-12(21-2)5-8-17-6-4-7-18-14(11-17)9-13(16-18)10-15-22(3,19)20/h9,12,15H,4-8,10-11H2,1-3H3
• InChIKey: MZQCDYLRJJETPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[3-(methylsulfanyl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[3-(methylsulfanyl)butyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[3-(methylthio)butyl]-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: 10.199968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7459834
• LogD (pH = 7.4): -0.9763659
• Log P: -0.11374218
• 摩尔折射率: 103.5793 cm^3
• 极化性: 36.498325 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: 0.21
• LOG S: -2.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6