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

• ChemBase编号: 424398
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C22H24FN5O2/c1-30-18-6-7-19(20(23)10-18)22-15(11-25-27-22)12-28(13-16-4-2-3-9-24-16)14-17-5-8-21(29)26-17/h2-4,6-7,9-11,17H,5,8,12-14H2,1H3,(H,25,27)(H,26,29)/t17-/m0/s1
• InChIKey: VXCSWMPMRBAYOJ-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.38121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7370597
• LogD (pH = 7.4): 2.0185618
• Log P: 2.1338384
• 摩尔折射率: 111.6245 cm^3
• 极化性: 43.84486 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.7
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7