5-benzyl-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: 503203
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(on2)Cc2ccccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-2-5-15(6-3-1)11-19-23-18(25-28-19)14-26-10-8-22-20(26)17-12-16-13-21-7-4-9-27(16)24-17/h1-3,5-6,8,10,12,21H,4,7,9,11,13-14H2
• InChIKey: BZSONEOGTPXBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-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-benzyl-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-benzyl-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

Provided by Chembridge

• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.45

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9800727
• LogD (pH = 7.4): 0.71316206
• Log P: 2.1640062
• 摩尔折射率: 127.4664 cm^3
• 极化性: 40.12649 Å^3
• 极化表面积: 86.59 Å^2