N-(4-methoxyphenyl)-1-[2-(pent-4-enamido)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 675244
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nnn(c1)CCNC(=O)CCC=C)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: C=CCCC(=O)NCCn1nnc(c1)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C17H21N5O3/c1-3-4-5-16(23)18-10-11-22-12-15(20-21-22)17(24)19-13-6-8-14(25-2)9-7-13/h3,6-9,12H,1,4-5,10-11H2,2H3,(H,18,23)(H,19,24)
• InChIKey: NQCQEQLYFMUFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-1-[2-(pent-4-enamido)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(4-methoxyphenyl)-1-[2-(pent-4-enamido)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(4-methoxyphenyl)-1-[2-(4-pentenoylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.592372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6478413
• LogD (pH = 7.4): 1.6478153
• Log P: 1.6478419
• 摩尔折射率: 106.2097 cm^3
• 极化性: 35.28996 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.54
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8