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

• ChemBase编号: 834327
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-3-13-10(2)16(21-19-13)17(25)22-6-4-11(5-7-22)14-8-12(18-20-14)9-15(23)24/h8,11H,3-7,9H2,1-2H3,(H,18,20)(H,19,21)(H,23,24)
• InChIKey: LENDYDTTXNUXTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.06274
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17449005
• LogD (pH = 7.4): -1.8444636
• Log P: 1.28177
• 摩尔折射率: 94.1174 cm^3
• 极化性: 34.499317 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: -0.28
• LOG S: -2.79
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 5