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

• ChemBase编号: 619788
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2n(c3c(cc(cc3)OC)OC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1cc(OC)ccc1n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H21N5O2/c1-24-14-4-5-16(17(11-14)25-2)22-9-7-20-18(22)15-10-13-12-19-6-3-8-23(13)21-15/h4-5,7,9-11,19H,3,6,8,12H2,1-2H3
• InChIKey: JEIUNJNNJHCMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethoxyphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(2,4-dimethoxyphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(2,4-dimethoxyphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4095337
• LogD (pH = 7.4): 0.17854919
• Log P: 1.6263331
• 摩尔折射率: 126.5877 cm^3
• 极化性: 37.616753 Å^3
• 极化表面积: 66.13 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.87
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 4