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

• ChemBase编号: 580282
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(on2)C2CCC2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H21N7O/c1-3-12(4-1)17-20-15(22-25-17)11-23-8-6-19-16(23)14-9-13-10-18-5-2-7-24(13)21-14/h6,8-9,12,18H,1-5,7,10-11H2
• InChIKey: OISBPKCUZBZCFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclobutyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 2-{1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6507537
• LogD (pH = 7.4): 0.042481046
• Log P: 1.4933252
• 摩尔折射率: 114.7447 cm^3
• 极化性: 35.350792 Å^3
• 极化表面积: 86.59 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: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -1.46
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 4