2-(methylsulfanyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 393991
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H20N4OS/c1-22-15-6-3-2-5-14(15)16(21)18-10-12-9-13-11-17-7-4-8-20(13)19-12/h2-3,5-6,9,17H,4,7-8,10-11H2,1H3,(H,18,21)
• InChIKey: WTISNIYJYUJEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• 别名: 2-(methylthio)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.254665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6091919
• LogD (pH = 7.4): 0.019307524
• Log P: 1.2763691
• 摩尔折射率: 101.8077 cm^3
• 极化性: 34.36974 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.46
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4