1-[(4-ethylphenyl)methyl]-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 549185
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)CC(C(=O)NCc2ncn[nH]2)C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CC(CC1=O)C(=O)NCc1ncn[nH]1
• InChI: InChI=1S/C17H21N5O2/c1-2-12-3-5-13(6-4-12)9-22-10-14(7-16(22)23)17(24)18-8-15-19-11-20-21-15/h3-6,11,14H,2,7-10H2,1H3,(H,18,24)(H,19,20,21)
• InChIKey: RWUQRUSDQHAAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-5-oxo-N-(2H-1,2,4-triazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-(4-ethylbenzyl)-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.291056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53646487
• LogD (pH = 7.4): 0.48607466
• Log P: 0.5372193
• 摩尔折射率: 91.0153 cm^3
• 极化性: 34.05297 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.34
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5