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

• ChemBase编号: 375191
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5O/c1-25-17-5-3-15(4-6-17)7-11-23-12-9-21-19(23)18-13-16-14-20-8-2-10-24(16)22-18/h3-6,9,12-13,20H,2,7-8,10-11,14H2,1H3
• InChIKey: UIRXQHLYSIWFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[2-(4-methoxyphenyl)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): -0.9477544
• LogD (pH = 7.4): 0.6898239
• Log P: 2.1391802
• 摩尔折射率: 119.3952 cm^3
• 极化性: 37.946575 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.41
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5