5-acetyl-N-methyl-N-(oxolan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 355540
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C16H24N4O3/c1-12(21)19-6-4-7-20-13(10-19)9-15(17-20)16(22)18(2)11-14-5-3-8-23-14/h9,14H,3-8,10-11H2,1-2H3
• InChIKey: LRVAMJASYLZKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-(oxolan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-(oxolan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-methyl-N-(tetrahydrofuran-2-ylmethyl)-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): -0.5197363
• LogD (pH = 7.4): -0.51973534
• Log P: -0.51973534
• 摩尔折射率: 97.3037 cm^3
• 极化性: 32.579937 Å^3
• 极化表面积: 67.67 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: -2.32
• LOG S: -0.86
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3