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

• ChemBase编号: 624083
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: n1c(n[nH]c1CCNC(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)c1ccncc1
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCCc2[nH]nc(n2)c2ccncc2)CCC(=O)N1
• InChI: InChI=1S/C28H30N6O3/c1-37-23-7-6-20(21-4-2-3-5-22(21)23)18-28(14-9-26(36)32-28)13-8-25(35)30-17-12-24-31-27(34-33-24)19-10-15-29-16-11-19/h2-7,10-11,15-16H,8-9,12-14,17-18H2,1H3,(H,30,35)(H,32,36)(H,31,33,34)
• InChIKey: COMYOPICNPDGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxynaphthalen-1-yl)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-methoxynaphthalen-1-yl)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-methoxy-1-naphthyl)methyl]-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: 8.484526
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.408928
• LogD (pH = 7.4): 2.3771915
• Log P: 2.4105558
• 摩尔折射率: 151.1113 cm^3
• 极化性: 55.35184 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: 1.92
• LOG S: -4.17
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 9