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

• ChemBase编号: 336457
• 分子式: C14H17FN4O5S
• 平均质量: 372.3719832
• 单一同位素质量: 372.09036888
• SMILES: n1(nc(nc1CCNS(=O)(=O)C)COc1cc(F)ccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CCNS(=O)(=O)C)COc1cccc(c1)F
• InChI: InChI=1S/C14H17FN4O5S/c1-25(22,23)16-6-5-13-17-12(18-19(13)8-14(20)21)9-24-11-4-2-3-10(15)7-11/h2-4,7,16H,5-6,8-9H2,1H3,(H,20,21)
• InChIKey: CYCDXCBGARIVPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9732382
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.154069
• LogD (pH = 7.4): -3.1901052
• Log P: 0.34235555
• 摩尔折射率: 96.5676 cm^3
• 极化性: 33.347534 Å^3
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.95
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 8