2-[3-(4-fluorophenoxymethyl)-5-(1-methanesulfonamidoethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 517453
• 分子式: C14H17FN4O5S
• 平均质量: 372.3719832
• 单一同位素质量: 372.09036888
• SMILES: c1(n(nc(n1)COc1ccc(F)cc1)CC(=O)O)C(NS(=O)(=O)C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1C(NS(=O)(=O)C)C)COc1ccc(cc1)F
• InChI: InChI=1S/C14H17FN4O5S/c1-9(18-25(2,22)23)14-16-12(17-19(14)7-13(20)21)8-24-11-5-3-10(15)4-6-11/h3-6,9,18H,7-8H2,1-2H3,(H,20,21)
• InChIKey: ZELKQPAISVZJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluorophenoxymethyl)-5-(1-methanesulfonamidoethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(4-fluorophenoxymethyl)-5-(1-methanesulfonamidoethyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: (3-[(4-fluorophenoxy)methyl]-5-{1-[(methylsulfonyl)amino]ethyl}-1H-1,2,4-triazol-1-yl)acetic acid

理论计算性质

JChem

• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 2.983457
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8083147
• LogD (pH = 7.4): -2.855169
• Log P: 0.676071
• 摩尔折射率: 96.3621 cm^3
• 极化性: 33.346252 Å^3

Provided by Chembridge

• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.96