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

• ChemBase编号: 598917
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c12n(nc(c1)CNC(=O)Cc1cc(SC)ccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Cc1cccc(c1)SC
• InChI: InChI=1S/C20H28N4OS/c1-3-8-23-9-5-10-24-18(15-23)13-17(22-24)14-21-20(25)12-16-6-4-7-19(11-16)26-2/h4,6-7,11,13H,3,5,8-10,12,14-15H2,1-2H3,(H,21,25)
• InChIKey: YMUUPTBTGKUGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methylsulfanyl)phenyl]-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[3-(methylsulfanyl)phenyl]-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-[3-(methylthio)phenyl]-N-[(5-propyl-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: 14.2045765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41320267
• LogD (pH = 7.4): 1.3243635
• Log P: 2.5189128
• 摩尔折射率: 120.4264 cm^3
• 极化性: 41.948635 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7