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

• ChemBase编号: 827107
• 分子式: C17H24N4O2S2
• 平均质量: 380.52806
• 单一同位素质量: 380.13406803
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O2S2/c1-24-17-6-3-5-14(9-17)12-20-7-4-8-21-16(13-20)10-15(19-21)11-18-25(2,22)23/h3,5-6,9-10,18H,4,7-8,11-13H2,1-2H3
• InChIKey: BEVUXKAFVZFJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(5-{[3-(methylsulfanyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide
• 别名: N-({5-[3-(methylthio)benzyl]-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: 10.194086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91961974
• LogD (pH = 7.4): 0.696652
• Log P: 1.0247545
• 摩尔折射率: 114.6455 cm^3
• 极化性: 40.530014 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5