1-(2,5-dimethylpyrimidin-4-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 679837
• 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(c2nc(ncc2C)C)CC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1)C
• InChI: InChI=1S/C19H21N5O3/c1-13-12-20-14(2)21-17(13)23-9-6-19(7-10-23,18(25)26)24-8-5-15(22-24)16-4-3-11-27-16/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,25,26)
• InChIKey: YDYXWRPCOFBTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylpyrimidin-4-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethylpyrimidin-4-yl)-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• 别名: 1-(2,5-dimethylpyrimidin-4-yl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.115243
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9219182
• LogD (pH = 7.4): -0.19074816
• Log P: 0.9776134
• 摩尔折射率: 110.8339 cm^3
• 极化性: 38.283115 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.12
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4