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

• ChemBase编号: 666004
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(c2n(c3cc(ccc3OC)Cl)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1nn2c(c1)CNCCC2)Cl
• InChI: InChI=1S/C17H18ClN5O/c1-24-16-4-3-12(18)9-15(16)22-8-6-20-17(22)14-10-13-11-19-5-2-7-23(13)21-14/h3-4,6,8-10,19H,2,5,7,11H2,1H3
• InChIKey: NZQGDURBIRJSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(5-chloro-2-methoxyphenyl)-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): -0.6477818
• LogD (pH = 7.4): 0.9402659
• Log P: 2.3880491
• 摩尔折射率: 124.9293 cm^3
• 极化性: 36.959595 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.66
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3