(5S)-5-[({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 459996
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C23H27N5O3/c1-30-19-7-8-20(21(11-19)31-2)23-16(12-25-27-23)13-28(14-17-5-3-4-10-24-17)15-18-6-9-22(29)26-18/h3-5,7-8,10-12,18H,6,9,13-15H2,1-2H3,(H,25,27)(H,26,29)/t18-/m0/s1
• InChIKey: BFCJCJXTFPUNRX-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(2-pyridinylmethyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.725202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.43572015
• LogD (pH = 7.4): 1.7179635
• Log P: 1.8334651
• 摩尔折射率: 117.8713 cm^3
• 极化性: 46.707943 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.51
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 7