5-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 834701
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H24N4O2/c1-14(25)23-8-5-9-24-18(13-23)12-19(21-24)20(26)22(2)17-10-15-6-3-4-7-16(15)11-17/h3-4,6-7,12,17H,5,8-11,13H2,1-2H3
• InChIKey: SQPJRWAQHNWMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-N-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1744646
• LogD (pH = 7.4): 1.1744655
• Log P: 1.1744655
• 摩尔折射率: 111.3964 cm^3
• 极化性: 37.739204 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2