2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase编号: 769565
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nccc1)c1ccc(C(N2CCN(c3nc(ccc3)C)CC2)C(=O)O)cc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)n1cccn1)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C21H23N5O2/c1-16-4-2-5-19(23-16)24-12-14-25(15-13-24)20(21(27)28)17-6-8-18(9-7-17)26-11-3-10-22-26/h2-11,20H,12-15H2,1H3,(H,27,28)
• InChIKey: MKGPZRIJPGQWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC传统名: [4-(6-methylpyridin-2-yl)piperazin-1-yl][4-(pyrazol-1-yl)phenyl]acetic acid
• 别名: [4-(6-methylpyridin-2-yl)piperazin-1-yl][4-(1H-pyrazol-1-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8268314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6344968
• LogD (pH = 7.4): 0.15695101
• Log P: 0.12889542
• 摩尔折射率: 108.089 cm^3
• 极化性: 41.356247 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.42
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5