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

• ChemBase编号: 354331
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: n1n2c(cc1CN(Cc1nc(no1)CCOC)C)CNCCC2
• Canonical SMILES: COCCc1noc(n1)CN(Cc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C15H24N6O2/c1-20(11-15-17-14(19-23-15)4-7-22-2)10-12-8-13-9-16-5-3-6-21(13)18-12/h8,16H,3-7,9-11H2,1-2H3
• InChIKey: SDPLZSKJLUAYPY-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• Log P: -0.67
• LOG S: -1.27
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 99.3367 cm^3
• 极化性: 33.14339 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1350608
• LogD (pH = 7.4): -1.3675944
• Log P: -0.10792564