N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 325890
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(NC(=O)c1nnn(c1)CCCc1ccccc1)C)(CC=C)O
• InChI: InChI=1S/C21H28N4O2/c1-4-13-21(27,14-5-2)17(3)22-20(26)19-16-25(24-23-19)15-9-12-18-10-7-6-8-11-18/h4-8,10-11,16-17,27H,1-2,9,12-15H2,3H3,(H,22,26)
• InChIKey: QNSCQDNOVGRCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.807682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6879303
• LogD (pH = 7.4): 3.6879156
• Log P: 3.6879306
• 摩尔折射率: 118.9964 cm^3
• 极化性: 40.77494 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -5.43
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 11