3-(1-{2-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 828333
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1([nH]c(=O)[nH]n1)C(n1c(c2cc(c(c(c2)CC=C)O)OC)ncc1)C
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1nccn1C(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H19N5O3/c1-4-5-11-8-12(9-13(25-3)14(11)23)16-18-6-7-22(16)10(2)15-19-17(24)21-20-15/h4,6-10,23H,1,5H2,2-3H3,(H2,19,20,21,24)
• InChIKey: DDGCDRDMIYCHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{2-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]imidazol-1-yl}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[2-(3-allyl-4-hydroxy-5-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.313152
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8918536
• LogD (pH = 7.4): 2.3850317
• Log P: 2.4507911
• 摩尔折射率: 102.8429 cm^3
• 极化性: 35.534573 Å^3
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 108.82 Å^2
• 可自由旋转的化学键: 6