4-[1-(2-methylphenyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 380435
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(nc(n1)c1ccc(C(=O)N)cc1)CN1C(=O)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCCN1Cc1nc(nn1c1ccccc1C)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H21N5O2/c1-14-5-2-3-6-17(14)26-18(13-25-12-4-7-19(25)27)23-21(24-26)16-10-8-15(9-11-16)20(22)28/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H2,22,28)
• InChIKey: PIGKSBREMZDIJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylphenyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[1-(2-methylphenyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]benzamide
• 别名: 4-{1-(2-methylphenyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.903512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5500426
• LogD (pH = 7.4): 2.550045
• Log P: 2.5500453
• 摩尔折射率: 118.1607 cm^3
• 极化性: 41.076633 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.46
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5