3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide

• ChemBase编号: 846294
• 分子式: C24H27FN6O3
• 平均质量: 466.5079832
• 单一同位素质量: 466.21286697
• SMILES: n1c(n[nH]c1CCNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F)c1ccncc1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCCc2[nH]nc(n2)c2ccncc2)CCC(=O)N1)F
• InChI: InChI=1S/C24H27FN6O3/c1-34-18-2-3-19(25)17(14-18)15-24(10-5-22(33)29-24)9-4-21(32)27-13-8-20-28-23(31-30-20)16-6-11-26-12-7-16/h2-3,6-7,11-12,14H,4-5,8-10,13,15H2,1H3,(H,27,32)(H,29,33)(H,28,30,31)
• InChIKey: JDEZXMOIKDLKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{2-[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 8.484521
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5550288
• LogD (pH = 7.4): 1.523292
• Log P: 1.5566567
• 摩尔折射率: 134.8775 cm^3
• 极化性: 47.55048 Å^3
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.03
• LOG S: -3.36
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 9