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

• ChemBase编号: 334827
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1n2c(cc1CN(Cc1nc(on1)CC(C)C)C)CNCCC2
• Canonical SMILES: CN(Cc1cc2n(n1)CCCNC2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H26N6O/c1-12(2)7-16-18-15(20-23-16)11-21(3)10-13-8-14-9-17-5-4-6-22(14)19-13/h8,12,17H,4-7,9-11H2,1-3H3
• InChIKey: XYDJGNQCPSINLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6479942
• LogD (pH = 7.4): 0.049357
• Log P: 1.3080038
• 摩尔折射率: 101.9604 cm^3
• 极化性: 34.26305 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.14
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 6