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

• ChemBase编号: 571992
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H24N4O/c1-21-8-5-9-23-17(13-21)12-18(20-23)19(24)22(2)16-10-14-6-3-4-7-15(14)11-16/h3-4,6-7,12,16H,5,8-11,13H2,1-2H3
• InChIKey: ANXJCMXLVGSTGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4186125
• LogD (pH = 7.4): 1.796131
• Log P: 1.9475712
• 摩尔折射率: 107.1252 cm^3
• 极化性: 36.12772 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.96
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2