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

• ChemBase编号: 484878
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CCC(SC)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CCC(SC)C
• InChI: InChI=1S/C16H28N4O2S/c1-13(23-3)5-8-19-6-4-7-20-15(11-19)9-14(18-20)10-17-16(21)12-22-2/h9,13H,4-8,10-12H2,1-3H3,(H,17,21)
• InChIKey: DDYOPNWNXPJZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[3-(methylsulfanyl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({5-[3-(methylsulfanyl)butyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({5-[3-(methylthio)butyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.181589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.41556
• LogD (pH = 7.4): -0.6452908
• Log P: 0.32393733
• 摩尔折射率: 106.4317 cm^3
• 极化性: 36.759132 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8