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

• ChemBase编号: 475375
• 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)Cc1cc(SC)ccc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cccc(c1)SC
• InChI: InChI=1S/C19H26N4O2S/c1-25-14-19(24)20-11-16-10-17-13-22(7-4-8-23(17)21-16)12-15-5-3-6-18(9-15)26-2/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3,(H,20,24)
• InChIKey: DTCTUCPWRCQBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(5-{[3-(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-{[3-(methylsulfanyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
• 别名: 2-methoxy-N-({5-[3-(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: 13.133753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5889731
• LogD (pH = 7.4): 1.0280433
• Log P: 1.3555942
• 摩尔折射率: 117.4979 cm^3
• 极化性: 40.797985 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