1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 840637
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)COc1cnccc1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2)COc1cccnc1
• InChI: InChI=1S/C21H20N6O2/c28-20(14-29-16-5-3-8-22-12-16)26-9-4-10-27-15(13-26)11-19(25-27)21-23-17-6-1-2-7-18(17)24-21/h1-3,5-8,11-12H,4,9-10,13-14H2,(H,23,24)
• InChIKey: CDDSCWDHCXCFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: 2-(1H-benzimidazol-2-yl)-5-[(pyridin-3-yloxy)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• LogD (pH = 5.5): 1.2947637
• LogD (pH = 7.4): 1.3722802
• Log P: 1.3739429
• 摩尔折射率: 127.9945 cm^3
• 极化性: 42.629395 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.216294
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.78
• LOG S: -3.55
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1