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

• ChemBase编号: 495081
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nnn(c1)CCNC(=O)CCC=C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: C=CCCC(=O)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C18H23N5O2/c1-3-4-5-17(24)19-10-11-23-13-16(21-22-23)18(25)20-12-15-8-6-14(2)7-9-15/h3,6-9,13H,1,4-5,10-12H2,2H3,(H,19,24)(H,20,25)
• InChIKey: DBBVNFXFBKRKLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0258389
• LogD (pH = 7.4): 2.0258207
• Log P: 2.0258393
• 摩尔折射率: 107.8419 cm^3
• 极化性: 36.170628 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.62
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 9