4-{3-[3-(morpholin-4-yl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid

• ChemBase编号: 314884
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1(c(=O)[nH]nc1CCCN1CCOCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(CCCN2CCOCC2)n[nH]c1=O
• InChI: InChI=1S/C16H20N4O4/c21-15(22)12-3-5-13(6-4-12)20-14(17-18-16(20)23)2-1-7-19-8-10-24-11-9-19/h3-6H,1-2,7-11H2,(H,18,23)(H,21,22)
• InChIKey: VYPYBDXGGVUNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(morpholin-4-yl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid
• IUPAC传统名: 4-{3-[3-(morpholin-4-yl)propyl]-5-oxo-1H-1,2,4-triazol-4-yl}benzoic acid
• 别名: 4-[3-(3-morpholin-4-ylpropyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0088058
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4298463
• LogD (pH = 7.4): -1.762792
• Log P: -1.4383527
• 摩尔折射率: 87.054 cm^3
• 极化性: 33.1158 Å^3
• 极化表面积: 94.47 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: 6
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.31
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 6