methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[5-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase编号: 639790
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c12n(nc(c1)CN(Cc1nc(on1)C)C)CCCN(C(=O)N1CCCC1)C2
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1nn2c(c1)CN(CCC2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N7O2/c1-14-19-17(21-27-14)13-22(2)11-15-10-16-12-24(8-5-9-25(16)20-15)18(26)23-6-3-4-7-23/h10H,3-9,11-13H2,1-2H3
• InChIKey: NUQZYKBHPJHDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[5-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[5-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-{[5-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20594062
• LogD (pH = 7.4): 0.22737168
• Log P: 0.22765186
• 摩尔折射率: 113.7609 cm^3
• 极化性: 38.16737 Å^3
• 极化表面积: 83.53 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: 0.18
• LOG S: -3.39
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 4