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

• ChemBase编号: 586492
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCSc1ccccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCSc1ccccc1
• InChI: InChI=1S/C19H23N5S/c1-2-6-17(7-3-1)25-13-5-10-23-12-9-21-19(23)18-14-16-15-20-8-4-11-24(16)22-18/h1-3,6-7,9,12,14,20H,4-5,8,10-11,13,15H2
• InChIKey: LJMRMHXQKOJILV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41752616
• LogD (pH = 7.4): 1.2204714
• Log P: 2.669837
• 摩尔折射率: 125.3269 cm^3
• 极化性: 40.404774 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.14
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6