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

• ChemBase编号: 569517
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(N2Cc3n(nc(c3)CN(CCC)C)CCC2)onc1c1ccccc1
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CCC2)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-3-10-24(2)14-17-13-18-15-25(11-7-12-26(18)22-17)20-21-19(23-27-20)16-8-5-4-6-9-16/h4-6,8-9,13H,3,7,10-12,14-15H2,1-2H3
• InChIKey: RMESKTYHSMDHHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6017066
• LogD (pH = 7.4): 3.3210907
• Log P: 3.817008
• 摩尔折射率: 129.5701 cm^3
• 极化性: 40.533493 Å^3
• 极化表面积: 63.22 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.79
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6