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

• ChemBase编号: 418921
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1ccc(SC)cc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H26N4O2S/c1-25-14-19(24)20-11-16-10-17-13-22(8-3-9-23(17)21-16)12-15-4-6-18(26-2)7-5-15/h4-7,10H,3,8-9,11-14H2,1-2H3,(H,20,24)
• InChIKey: CBMDCPKAYLLVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(5-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
• IUPAC传统名: 2-methoxy-N-[(5-{[4-(methylsulfanyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
• 别名: 2-methoxy-N-({5-[4-(methylthio)benzyl]-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: 13.1452055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62848276
• LogD (pH = 7.4): 1.005787
• Log P: 1.3555942
• 摩尔折射率: 117.4979 cm^3
• 极化性: 40.79782 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.28
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7