2-{5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 857338
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(n(nc1C1COCC1)CC(=O)O)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1nc(nn1CC(=O)O)C1COCC1
• InChI: InChI=1S/C15H18N4O3/c16-7-10-1-3-11(4-2-10)15-17-14(12-5-6-22-9-12)18-19(15)8-13(20)21/h1-4,12H,5-9,16H2,(H,20,21)
• InChIKey: ZXQSGHVGQLDLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[4-(aminomethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[4-(aminomethyl)phenyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5001378
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.581834
• LogD (pH = 7.4): -1.5822364
• Log P: -1.5795627
• 摩尔折射率: 102.4152 cm^3
• 极化性: 31.347744 Å^3
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.57
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 5