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

• ChemBase编号: 411683
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CC(C1)NCc1cn(nc1)C(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H26N4O/c1-14(2)24-12-15(11-22-24)10-21-18-9-20(25)23(13-18)19-7-16-5-3-4-6-17(16)8-19/h3-6,11-12,14,18-19,21H,7-10,13H2,1-2H3
• InChIKey: XNOILNGPPBKAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1-isopropylpyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1-isopropyl-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): -0.38631672
• LogD (pH = 7.4): 1.348016
• Log P: 2.0892754
• 摩尔折射率: 109.825 cm^3
• 极化性: 38.17858 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4