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

• ChemBase编号: 356519
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(nc(n1)CCC(C)C)c1cc(c(N2CCOCC2)cc1)C)CC(=O)O
• Canonical SMILES: CC(CCc1nn(c(n1)c1ccc(c(c1)C)N1CCOCC1)CC(=O)O)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)4-7-18-21-20(24(22-18)13-19(25)26)16-5-6-17(15(3)12-16)23-8-10-27-11-9-23/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,25,26)
• InChIKey: TYQZJSYUEBXWOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.021046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4766014
• LogD (pH = 7.4): 0.79652905
• Log P: 3.9701946
• 摩尔折射率: 126.8679 cm^3
• 极化性: 40.077484 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.36
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7