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

• ChemBase编号: 400547
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(ccc(c2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(c1)Cn1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C19H23N5/c1-14-4-5-15(2)16(10-14)13-23-9-7-21-19(23)18-11-17-12-20-6-3-8-24(17)22-18/h4-5,7,9-11,20H,3,6,8,12-13H2,1-2H3
• InChIKey: IVVFQYAAPSOQPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylphenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(2,5-dimethylphenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(2,5-dimethylbenzyl)-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): -0.045372877
• LogD (pH = 7.4): 1.5858343
• Log P: 3.0350332
• 摩尔折射率: 118.2594 cm^3
• 极化性: 37.208935 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.8
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3