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

• ChemBase编号: 518381
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H24N4O3/c1-14(25)23-7-3-8-24-17(13-23)11-18(22-24)20(26)21-12-15-5-6-19-16(10-15)4-2-9-27-19/h5-6,10-11H,2-4,7-9,12-13H2,1H3,(H,21,26)
• InChIKey: XBKXJVIPCQJQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8892576
• LogD (pH = 7.4): 0.8892585
• Log P: 0.8892586
• 摩尔折射率: 113.1387 cm^3
• 极化性: 38.359177 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.38
• LOG S: -2.21
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3