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

• ChemBase编号: 764870
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2noc(c2)c2ccccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-2-5-15(6-3-1)19-11-16(24-27-19)14-25-10-8-22-20(25)18-12-17-13-21-7-4-9-26(17)23-18/h1-3,5-6,8,10-12,21H,4,7,9,13-14H2
• InChIKey: WMYPBUVXWKVJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-oxazole
• IUPAC传统名: 5-phenyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,2-oxazole
• 别名: 2-{1-[(5-phenyl-3-isoxazolyl)methyl]-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): -1.0567918
• LogD (pH = 7.4): 0.5722821
• Log P: 2.021434
• 摩尔折射率: 124.1105 cm^3
• 极化性: 40.60716 Å^3
• 极化表面积: 73.7 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.41
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 4