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

• ChemBase编号: 362082
• 分子式: C23H25ClN6O2
• 平均质量: 452.9366
• 单一同位素质量: 452.17275175
• SMILES: n1c(n[nH]c1CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)c1ccncc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C23H25ClN6O2/c24-18-3-1-16(2-4-18)15-23(11-6-21(32)28-23)10-5-20(31)26-14-9-19-27-22(30-29-19)17-7-12-25-13-8-17/h1-4,7-8,12-13H,5-6,9-11,14-15H2,(H,26,31)(H,28,32)(H,27,29,30)
• InChIKey: YHRYALRRQPFPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}propanamide
• 别名: 3-[2-(4-chlorobenzyl)-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: 8.484522
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1683304
• LogD (pH = 7.4): 2.1365936
• Log P: 2.1699584
• 摩尔折射率: 133.0027 cm^3
• 极化性: 47.21019 Å^3
• 极化表面积: 112.66 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: 5
• 质子供体: 3
• Log P: 1.54
• LOG S: -3.91
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 9