2-[3-(1H-pyrazol-5-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 498749
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(c2cc(c3[nH]ncc3)ccc2)C(=O)O)CCN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C(c1cccc(c1)c1ccn[nH]1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-21(28)20(18-5-1-4-17(13-18)19-6-8-23-24-19)26-11-9-25(10-12-26)15-16-3-2-7-22-14-16/h1-8,13-14,20H,9-12,15H2,(H,23,24)(H,27,28)
• InChIKey: KNHCUGAKLPVIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-pyrazol-5-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [3-(2H-pyrazol-3-yl)phenyl][4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: [3-(1H-pyrazol-5-yl)phenyl][4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.5592915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9047238
• LogD (pH = 7.4): -0.91994756
• Log P: -0.89963585
• 摩尔折射率: 107.6375 cm^3
• 极化性: 42.49434 Å^3
• 极化表面积: 85.35 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: 2
• Log P: 1.16
• LOG S: -3.71
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6