2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(4-pentylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 704695
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2ccc(cc2)CCCCC)CCC1
• Canonical SMILES: CCCCCc1ccc(cc1)NC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C19H27N5O/c1-3-4-5-7-15-9-11-16(12-10-15)21-19(25)24-13-6-8-17(24)18-20-14(2)22-23-18/h9-12,17H,3-8,13H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: AAOQKXUXMCZJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(4-pentylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-(4-pentylphenyl)pyrrolidine-1-carboxamide
• 别名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(4-pentylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3024707
• LogD (pH = 7.4): 4.256688
• Log P: 4.303139
• 摩尔折射率: 101.5481 cm^3
• 极化性: 37.54907 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.09
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6