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

• ChemBase编号: 363218
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C21H26N6O2/c1-15(2)26-10-7-11-27-17(13-26)12-18(24-27)21(28)25(3)14-19-22-23-20(29-19)16-8-5-4-6-9-16/h4-6,8-9,12,15H,7,10-11,13-14H2,1-3H3
• InChIKey: JFPGSKIPDRWLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6188101
• LogD (pH = 7.4): 1.0345638
• Log P: 1.4120139
• 摩尔折射率: 133.912 cm^3
• 极化性: 42.254433 Å^3
• 极化表面积: 80.29 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: 0.47
• LOG S: -2.48
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5