3-(4-hydroxyphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 686153
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C19H20N4O2/c1-2-10-23-13-21-22-18(23)12-20-19(25)16-5-3-4-15(11-16)14-6-8-17(24)9-7-14/h3-9,11,13,24H,2,10,12H2,1H3,(H,20,25)
• InChIKey: IOESIUURAPBNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 4'-hydroxy-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.212809
• LogD (pH = 7.4): 2.2114573
• Log P: 2.2129464
• 摩尔折射率: 98.4301 cm^3
• 极化性: 37.518486 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.61
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6