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

• ChemBase编号: 472030
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(CC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-17-20-9-5-15(21-17)13-23-11-7-19(8-12-23,18(25)26)24-10-6-16(22-24)14(2)3/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,25,26)
• InChIKey: ZIURRIHBHKVXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1432788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50153935
• LogD (pH = 7.4): -0.72792983
• Log P: -0.5018554
• 摩尔折射率: 110.3358 cm^3
• 极化性: 38.199635 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 1.51
• LOG S: -5.17
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6