1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 821432
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CC(C1)NCc1c(n(nc1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1cnn(c1C)C
• InChI: InChI=1S/C19H24N4O/c1-13-16(11-21-22(13)2)10-20-17-9-19(24)23(12-17)18-7-14-5-3-4-6-15(14)8-18/h3-6,11,17-18,20H,7-10,12H2,1-2H3
• InChIKey: RAGRECAELHWKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1,5-dimethylpyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0141877
• LogD (pH = 7.4): 0.7194136
• Log P: 1.5154536
• 摩尔折射率: 105.8073 cm^3
• 极化性: 36.25685 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4