1-[5-(2,3-dihydro-1-benzofuran-7-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine

• ChemBase编号: 440064
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3OCCc3ccc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1cccc2c1OCC2)N1CCCC1
• InChI: InChI=1S/C21H24N4O3/c26-20(17-6-3-5-15-7-12-28-19(15)17)24-10-4-11-25-16(14-24)13-18(22-25)21(27)23-8-1-2-9-23/h3,5-6,13H,1-2,4,7-12,14H2
• InChIKey: TVGRORQHHQFGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,3-dihydro-1-benzofuran-7-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine
• IUPAC传统名: 1-[5-(2,3-dihydro-1-benzofuran-7-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine
• 别名: 5-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2038639
• LogD (pH = 7.4): 1.2038648
• Log P: 1.2038648
• 摩尔折射率: 117.0333 cm^3
• 极化性: 39.26636 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.89
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2