2-{5-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 713302
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-18(27)11-15-10-17(23-22-15)13-6-8-25(9-7-13)20(28)16-12-21-24-19(16)14-4-2-1-3-5-14/h1-5,10,12-13H,6-9,11H2,(H,21,24)(H,22,23)(H,26,27)
• InChIKey: VEHWFJIYRZXMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0603557
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5933356
• LogD (pH = 7.4): -1.0768654
• Log P: 2.0495172
• 摩尔折射率: 104.7445 cm^3
• 极化性: 40.00413 Å^3
• 极化表面积: 114.97 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: 3
• Log P: 0.49
• LOG S: -2.38
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 5