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

• ChemBase编号: 748307
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O2/c1-23-9-6-10-25-17(14-23)12-18(21-25)20(26)24(2)13-16-11-19(27-22-16)15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3
• InChIKey: YHTHISADNKYPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N,5-dimethyl-N-[(5-phenylisoxazol-3-yl)methyl]-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): 0.043574434
• LogD (pH = 7.4): 1.4210688
• Log P: 1.5724982
• 摩尔折射率: 115.3239 cm^3
• 极化性: 40.110527 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.98
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4