N-(3-hydroxypropyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase编号: 418594
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-28-17-10-8-16(9-11-17)24-20(27)23(14-18(26)21-12-5-13-25)19(22-24)15-6-3-2-4-7-15/h2-4,6-11,25H,5,12-14H2,1H3,(H,21,26)
• InChIKey: MXCJHWCRNMCGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetamide
• 别名: N-(3-hydroxypropyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.737584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5065298
• LogD (pH = 7.4): 1.5065298
• Log P: 1.5065298
• 摩尔折射率: 103.8315 cm^3
• 极化性: 39.494 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.6
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 8