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

• ChemBase编号: 384372
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(nn2c(c1)CN(C1Cc3c(C1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2/c1-23-18(22)17-11-16-12-20(7-4-8-21(16)19-17)15-9-13-5-2-3-6-14(13)10-15/h2-3,5-6,11,15H,4,7-10,12H2,1H3
• InChIKey: QWTVWZIGUBCLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2,3-dihydro-1H-inden-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2,3-dihydro-1H-inden-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(2,3-dihydro-1H-inden-2-yl)-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): 0.30841216
• LogD (pH = 7.4): 2.002423
• Log P: 2.4530559
• 摩尔折射率: 100.2787 cm^3
• 极化性: 33.88492 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.21
• LOG S: -2.35
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3