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

• ChemBase编号: 721555
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c2n(C(c3c(cc(cc3)C)C)CC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCC(n1ccnc1c1nn2c(c1)CNCCC2)c1ccc(cc1C)C
• InChI: InChI=1S/C21H27N5/c1-4-20(18-7-6-15(2)12-16(18)3)25-11-9-23-21(25)19-13-17-14-22-8-5-10-26(17)24-19/h6-7,9,11-13,20,22H,4-5,8,10,14H2,1-3H3
• InChIKey: SQUPFFNGXAGSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,4-dimethylphenyl)propyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[1-(2,4-dimethylphenyl)propyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[1-(2,4-dimethylphenyl)propyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89855856
• LogD (pH = 7.4): 2.525052
• Log P: 3.9741306
• 摩尔折射率: 127.2022 cm^3
• 极化性: 40.898605 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.76
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4