1-[(3,4-dichlorophenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 453489
• 分子式: C17H17Cl2N5
• 平均质量: 362.25638
• 单一同位素质量: 361.08610093
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2cc(c(cc2)Cl)Cl)ccn1
• Canonical SMILES: Clc1ccc(cc1Cl)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H17Cl2N5/c18-14-3-2-12(8-15(14)19)11-23-7-5-21-17(23)16-9-13-10-20-4-1-6-24(13)22-16/h2-3,5,7-9,20H,1,4,6,10-11H2
• InChIKey: VXAAYCLEUJNWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dichlorophenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(3,4-dichlorophenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(3,4-dichlorobenzyl)-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): 0.13586174
• LogD (pH = 7.4): 1.7670807
• Log P: 3.2162797
• 摩尔折射率: 117.7866 cm^3
• 极化性: 37.429924 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: 1.62
• LOG S: -2.22
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3