3-{5-[2-(phenylsulfanyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 318367
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CCSc1ccccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CCSc1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c22-18(23)8-7-15-13-16-14-20(9-4-10-21(16)19-15)11-12-24-17-5-2-1-3-6-17/h1-3,5-6,13H,4,7-12,14H2,(H,22,23)
• InChIKey: AAOHRVDKIOLKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(phenylsulfanyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(phenylsulfanyl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[2-(phenylthio)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8689384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44426733
• LogD (pH = 7.4): -0.52439374
• Log P: -0.44134998
• 摩尔折射率: 108.8139 cm^3
• 极化性: 37.572056 Å^3
• 极化表面积: 58.36 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: 2.27
• LOG S: -5.73
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7