N-(4-methoxy-3-pentanamidophenyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 342017
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(ncn[nH]1)C(=O)Nc1cc(NC(=O)CCCC)c(cc1)OC
• Canonical SMILES: CCCCC(=O)Nc1cc(ccc1OC)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H19N5O3/c1-3-4-5-13(21)19-11-8-10(6-7-12(11)23-2)18-15(22)14-16-9-17-20-14/h6-9H,3-5H2,1-2H3,(H,18,22)(H,19,21)(H,16,17,20)
• InChIKey: FKOKWGXCXQICIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-3-pentanamidophenyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(4-methoxy-3-pentanamidophenyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-[4-methoxy-3-(pentanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.8780594
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5825739
• LogD (pH = 7.4): 0.4536878
• Log P: 1.7300521
• 摩尔折射率: 89.0853 cm^3
• 极化性: 31.859735 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.46
• LOG S: -2.76
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 7