2-[3-(3-fluorophenoxymethyl)-5-[(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 467069
• 分子式: C17H16FN5O4
• 平均质量: 373.3384432
• 单一同位素质量: 373.11863224
• SMILES: c1(n(nc(n1)COc1cc(F)ccc1)CC(=O)O)Cn1nc(ccc1=O)C
• Canonical SMILES: Fc1cccc(c1)OCc1nc(n(n1)CC(=O)O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C17H16FN5O4/c1-11-5-6-16(24)23(20-11)8-15-19-14(21-22(15)9-17(25)26)10-27-13-4-2-3-12(18)7-13/h2-7H,8-10H2,1H3,(H,25,26)
• InChIKey: ZIGDHVSXRZWNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenoxymethyl)-5-[(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(3-fluorophenoxymethyl)-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1(6H)-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

Provided by Chembridge

• Log P: 0.08
• LOG S: -3.3
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 104.2387 cm^3
• 极化性: 34.433178 Å^3
• 极化表面积: 109.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.2139776
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9582515
• LogD (pH = 7.4): -2.174979
• Log P: 1.1920377