1-(6-ethylpyrimidin-4-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 506705
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C19H21N5O3/c1-2-14-12-17(21-13-20-14)23-9-6-19(7-10-23,18(25)26)24-8-5-15(22-24)16-4-3-11-27-16/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H,25,26)
• InChIKey: AOQGECWLBVFTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethylpyrimidin-4-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-ethylpyrimidin-4-yl)-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• 别名: 1-(6-ethylpyrimidin-4-yl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.953175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7685858
• LogD (pH = 7.4): -0.4725693
• Log P: 0.86809295
• 摩尔折射率: 110.3867 cm^3
• 极化性: 38.35601 Å^3
• 极化表面积: 97.28 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.33
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5