1-{4-[({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)methyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 461632
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNCc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H26N4O3/c1-27-16-19(24(26-27)18-6-9-21-22(13-18)31-12-11-30-21)15-25-14-17-4-7-20(8-5-17)28-10-2-3-23(28)29/h4-9,13,16,25H,2-3,10-12,14-15H2,1H3
• InChIKey: LOJLLHLTTUIBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)methyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}amino)methyl]phenyl}pyrrolidin-2-one
• 别名: 1-{4-[({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)methyl]phenyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44373882
• LogD (pH = 7.4): 1.0769081
• Log P: 2.5589154
• 摩尔折射率: 129.4178 cm^3
• 极化性: 46.782986 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.58
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6