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

• ChemBase编号: 520554
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCC1COCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCC1COCC1
• InChI: InChI=1S/C16H23N5O/c1-4-17-11-14-10-15(19-21(14)6-1)16-18-5-8-20(16)7-2-13-3-9-22-12-13/h5,8,10,13,17H,1-4,6-7,9,11-12H2
• InChIKey: QXLJEOSGTQJXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(oxolan-3-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(oxolan-3-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[2-(tetrahydro-3-furanyl)ethyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3818836
• LogD (pH = 7.4): -0.74386203
• Log P: 0.70550406
• 摩尔折射率: 106.8579 cm^3
• 极化性: 33.239197 Å^3
• 极化表面积: 56.9 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: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -0.86
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4