methyl[(5-phenyl-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: 555993
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(noc1c1ccccc1)CN(Cc1nn2c(c1)CNCCC2)C
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-23(12-15-10-16-11-19-8-5-9-24(16)21-15)13-17-20-18(25-22-17)14-6-3-2-4-7-14/h2-4,6-7,10,19H,5,8-9,11-13H2,1H3
• InChIKey: QKJUFIIEFJKPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-phenyl-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-phenyl-1,2,4-oxadiazol-3-yl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: N-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-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): -1.2225935
• LogD (pH = 7.4): 0.51499057
• Log P: 1.7742034
• 摩尔折射率: 118.8448 cm^3
• 极化性: 37.2445 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.95
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5