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

• ChemBase编号: 552287
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C15H20N4O2/c1-17-5-3-6-19-13(10-17)8-14(16-19)15(20)18(2)9-12-4-7-21-11-12/h4,7-8,11H,3,5-6,9-10H2,1-2H3
• InChIKey: OVLRPGRXYFWWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N,5-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N,5-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(3-furylmethyl)-N,5-dimethyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.82944626
• LogD (pH = 7.4): 0.5480635
• Log P: 0.69949996
• 摩尔折射率: 91.9038 cm^3
• 极化性: 30.061798 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.65
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3