2-(4-acetylpiperazin-1-yl)-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}acetic acid

• ChemBase编号: 579741
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C(N1CCN(C(=O)C)CC1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C(N1CCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-14(24)21-7-9-22(10-8-21)18(19(25)26)16-11-20-23(13-16)12-15-3-5-17(27-2)6-4-15/h3-6,11,13,18H,7-10,12H2,1-2H3,(H,25,26)
• InChIKey: XGRMSSQRBAPQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylpiperazin-1-yl)-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}acetic acid
• IUPAC传统名: (4-acetylpiperazin-1-yl)({1-[(4-methoxyphenyl)methyl]pyrazol-4-yl})acetic acid
• 别名: (4-acetylpiperazin-1-yl)[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.796232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.228067
• LogD (pH = 7.4): -2.5979402
• Log P: -0.8405129
• 摩尔折射率: 110.7311 cm^3
• 极化性: 38.293392 Å^3
• 极化表面积: 87.9 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -4.69
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6