1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 834510
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1nn2c(c1)CN(CCC2)C)C
• InChI: InChI=1S/C20H30N6O2/c1-14(2)10-18-21-19(28-23-18)15-6-4-8-25(12-15)20(27)17-11-16-13-24(3)7-5-9-26(16)22-17/h11,14-15H,4-10,12-13H2,1-3H3
• InChIKey: GTTNUADSMQNPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 2-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-5-methyl-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): 0.41039085
• LogD (pH = 7.4): 1.7891333
• Log P: 1.9405891
• 摩尔折射率: 119.8777 cm^3
• 极化性: 40.40663 Å^3
• 极化表面积: 80.29 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: 0
• Log P: 0.64
• LOG S: -2.57
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4