3,5-dimethyl-4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 379806
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(c2nc(n[nH]2)C2CCOCC2)c(c([nH]c1C)C(=O)O)C
• Canonical SMILES: Cc1[nH]c(c(c1c1[nH]nc(n1)C1CCOCC1)C)C(=O)O
• InChI: InChI=1S/C14H18N4O3/c1-7-10(8(2)15-11(7)14(19)20)13-16-12(17-18-13)9-3-5-21-6-4-9/h9,15H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: RWMPELAENFYBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 3,5-dimethyl-4-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]-1H-pyrrole-2-carboxylic acid
• 别名: 3,5-dimethyl-4-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.486121
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3800784
• LogD (pH = 7.4): -1.9184171
• Log P: 1.4952704
• 摩尔折射率: 89.4796 cm^3
• 极化性: 29.236818 Å^3
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.7
• LOG S: -2.77
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 3