2-{3-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 736214
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1(c(nc(n1)C)c1ccc(C(=O)N2CCOCC2)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc(cc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H18N4O4/c1-11-17-15(20(18-11)10-14(21)22)12-2-4-13(5-3-12)16(23)19-6-8-24-9-7-19/h2-5H,6-10H2,1H3,(H,21,22)
• InChIKey: AXVRROOCAGWIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-methyl-5-[4-(morpholin-4-ylcarbonyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4357662
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3459275
• LogD (pH = 7.4): -2.7213159
• Log P: 0.5610159
• 摩尔折射率: 107.8924 cm^3
• 极化性: 32.712765 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.55
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4