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

• ChemBase编号: 496186
• 分子式: C13H24N4O2S2
• 平均质量: 332.48526
• 单一同位素质量: 332.13406803
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C13H24N4O2S2/c1-20-8-4-6-16-5-3-7-17-13(11-16)9-12(15-17)10-14-21(2,18)19/h9,14H,3-8,10-11H2,1-2H3
• InChIKey: DREVCXLRKOEUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[3-(methylsulfanyl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[3-(methylsulfanyl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[3-(methylthio)propyl]-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: 10.200713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.09604
• LogD (pH = 7.4): -1.3299122
• Log P: -0.43481234
• 摩尔折射率: 99.1113 cm^3
• 极化性: 34.66209 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: -0.14
• LOG S: -1.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6