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

• ChemBase编号: 607193
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(noc1c1ccccc1)CN1Cc2n(nc(c2)CN(C)C)CCC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H24N6O/c1-23(2)12-16-11-17-13-24(9-6-10-25(17)21-16)14-18-20-19(26-22-18)15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3
• InChIKey: GSCWXYXOBASRCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27181846
• LogD (pH = 7.4): 1.9757024
• Log P: 2.1821592
• 摩尔折射率: 124.1395 cm^3
• 极化性: 39.086487 Å^3
• 极化表面积: 63.22 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: 0
• Log P: 1.87
• LOG S: -2.36
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5