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

• ChemBase编号: 552833
• 分子式: C17H18ClN5
• 平均质量: 327.81132
• 单一同位素质量: 327.12507328
• SMILES: c1(c2n(c3cc(c(cc3)Cl)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Clc1ccc(cc1C)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H18ClN5/c1-12-9-13(3-4-15(12)18)22-8-6-20-17(22)16-10-14-11-19-5-2-7-23(14)21-16/h3-4,6,8-10,19H,2,5,7,11H2,1H3
• InChIKey: KLMMPYCUBDKXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-methylphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(4-chloro-3-methylphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(4-chloro-3-methylphenyl)-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): 0.0212092
• LogD (pH = 7.4): 1.6113089
• Log P: 3.0591416
• 摩尔折射率: 123.5073 cm^3
• 极化性: 36.19616 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.94
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2