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

• ChemBase编号: 623041
• 分子式: C15H12FN5O4
• 平均质量: 345.2852832
• 单一同位素质量: 345.08733211
• SMILES: n1(c(nc(n1)COc1ccc(F)cc1)c1ncc(nc1)O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cnc(cn1)O)COc1ccc(cc1)F
• InChI: InChI=1S/C15H12FN5O4/c16-9-1-3-10(4-2-9)25-8-12-19-15(21(20-12)7-14(23)24)11-5-18-13(22)6-17-11/h1-6H,7-8H2,(H,18,22)(H,23,24)
• InChIKey: XZLCPBCCWDINNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluorophenoxymethyl)-5-(5-hydroxypyrazin-2-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(4-fluorophenoxymethyl)-5-(5-hydroxypyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-[(4-fluorophenoxy)methyl]-5-(5-hydroxypyrazin-2-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8735023
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.9179799
• LogD (pH = 7.4): -1.8786691
• Log P: 1.6648095
• 摩尔折射率: 103.7332 cm^3
• 极化性: 31.509333 Å^3
• 极化表面积: 123.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.35
• 极化表面积: 123.25 Å^2
• 可自由旋转的化学键: 6