2-[(3-methoxyphenyl)sulfanyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 859630
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H22N4O2S/c1-23-15-4-2-5-16(9-15)24-12-17(22)19-10-13-8-14-11-18-6-3-7-21(14)20-13/h2,4-5,8-9,18H,3,6-7,10-12H2,1H3,(H,19,22)
• InChIKey: ZNKVWGGFJJKHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)sulfanyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[(3-methoxyphenyl)sulfanyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-[(3-methoxyphenyl)thio]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.589479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.257804
• LogD (pH = 7.4): -0.6293099
• Log P: 0.62776434
• 摩尔折射率: 107.2469 cm^3
• 极化性: 37.109146 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.12
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6