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

• ChemBase编号: 519880
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(nn2c(c1)CN(C(=O)CC1c3c(CC1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c1-26-20(25)18-12-16-13-22(9-4-10-23(16)21-18)19(24)11-15-8-7-14-5-2-3-6-17(14)15/h2-3,5-6,12,15H,4,7-11,13H2,1H3
• InChIKey: RHXBZOJTMICSLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.182783
• LogD (pH = 7.4): 2.1827834
• Log P: 2.1827834
• 摩尔折射率: 109.313 cm^3
• 极化性: 37.419666 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.17
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4