5-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 710062
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)CCSCc1ccc(F)cc1)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4OS/c19-15-4-2-14(3-5-15)13-25-9-6-18(24)22-7-1-8-23-17(12-22)10-16(11-20)21-23/h2-5,10H,1,6-9,12-13H2
• InChIKey: FEBOAZOKVMXFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{3-[(4-fluorobenzyl)thio]propanoyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4413188
• LogD (pH = 7.4): 2.4413197
• Log P: 2.4413197
• 摩尔折射率: 107.8582 cm^3
• 极化性: 36.52376 Å^3
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.73
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 5