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

• ChemBase编号: 670865
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H26N4O3/c1-14(26)24-7-4-8-25-17(13-24)10-18(23-25)20(27)22-12-15-5-6-19-16(9-15)11-21(2,3)28-19/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,22,27)
• InChIKey: PSEWLYYRDZIKIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.056787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1418406
• LogD (pH = 7.4): 1.1418415
• Log P: 1.1418417
• 摩尔折射率: 117.5947 cm^3
• 极化性: 40.193054 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: 1.01
• LOG S: -2.85
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3