1-[2-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 782451
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C18H26N4O2/c1-3-4-7-15-8-5-10-21(15)18(24)17-12-16-13-20(14(2)23)9-6-11-22(16)19-17/h5,8,12,15H,3-4,6-7,9-11,13H2,1-2H3
• InChIKey: RFHLJCXNPUXQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: 5-acetyl-2-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-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: 0
• LogD (pH = 5.5): 1.2456002
• LogD (pH = 7.4): 1.245601
• Log P: 1.2456012
• 摩尔折射率: 105.5434 cm^3
• 极化性: 35.280655 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.1
• LOG S: -3.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4