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

• ChemBase编号: 690084
• 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)Nc1cc(OC)ccc1
• Canonical SMILES: C=CCCC(=O)NCCn1nnc(c1)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H21N5O3/c1-3-4-8-16(23)18-9-10-22-12-15(20-21-22)17(24)19-13-6-5-7-14(11-13)25-2/h3,5-7,11-12H,1,4,8-10H2,2H3,(H,18,23)(H,19,24)
• InChIKey: DFYFZDXNYYNLAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.430533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6478412
• LogD (pH = 7.4): 1.6478034
• Log P: 1.6478419
• 摩尔折射率: 106.2097 cm^3
• 极化性: 35.29076 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: -3.53
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8