5-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 760199
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N6O2/c1-25-10-6-12-27-16(14-25)13-17(23-27)21(28)26-11-5-9-18(26)20-22-19(24-29-20)15-7-3-2-4-8-15/h2-4,7-8,13,18H,5-6,9-12,14H2,1H3
• InChIKey: JHOMXSCUIFQHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 5-methyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-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: 0
• LogD (pH = 5.5): 0.7468469
• LogD (pH = 7.4): 2.1254277
• Log P: 2.2768126
• 摩尔折射率: 132.0309 cm^3
• 极化性: 41.528797 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.18
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 3