N,5-dimethyl-N-[3-(oxolan-2-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 562695
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(CCCC1OCCC1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C17H28N4O2/c1-19-8-5-10-21-14(13-19)12-16(18-21)17(22)20(2)9-3-6-15-7-4-11-23-15/h12,15H,3-11,13H2,1-2H3
• InChIKey: PXOVQPIWIPIQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[3-(oxolan-2-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[3-(oxolan-2-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N,5-dimethyl-N-[3-(tetrahydrofuran-2-yl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6983581
• LogD (pH = 7.4): 0.67922425
• Log P: 0.83069277
• 摩尔折射率: 102.5425 cm^3
• 极化性: 34.608044 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.78
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5