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

• ChemBase编号: 434824
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C21H22FN5O/c22-18-5-3-16(4-6-18)21-17(11-24-26-21)13-27(12-15-2-1-9-23-10-15)14-19-7-8-20(28)25-19/h1-6,9-11,19H,7-8,12-14H2,(H,24,26)(H,25,28)/t19-/m0/s1
• InChIKey: VXJKZWXWCSEDFD-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.874076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0066768974
• LogD (pH = 7.4): 1.7186612
• Log P: 2.2100377
• 摩尔折射率: 105.6835 cm^3
• 极化性: 41.315975 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.2
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7