2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 610389
• 分子式: C18H21FN4O4
• 平均质量: 376.3821432
• 单一同位素质量: 376.15468339
• SMILES: c1c(=O)n(ncc1N1CCN(C(c2c(ccc(c2)F)OC)C(=O)O)CC1)C
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)c1cnn(c(=O)c1)C)C(=O)O)F
• InChI: InChI=1S/C18H21FN4O4/c1-21-16(24)10-13(11-20-21)22-5-7-23(8-6-22)17(18(25)26)14-9-12(19)3-4-15(14)27-2/h3-4,9-11,17H,5-8H2,1-2H3,(H,25,26)
• InChIKey: DOCMRHHAMKYTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid
• 别名: (5-fluoro-2-methoxyphenyl)[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1592952
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8425107
• LogD (pH = 7.4): -2.0572386
• Log P: -1.839155
• 摩尔折射率: 97.724 cm^3
• 极化性: 36.294758 Å^3
• 极化表面积: 85.68 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: 1
• Log P: -1.37
• LOG S: -4.16
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5