1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 356066
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2noc(c2)C2CC2)CC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H20N4O4/c1-11-9-18-21(10-11)17(16(23)24)4-6-20(7-5-17)15(22)13-8-14(25-19-13)12-2-3-12/h8-10,12H,2-7H2,1H3,(H,23,24)
• InChIKey: ZFSAVFPRISGANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-cyclopropylisoxazol-3-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.671101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7348479
• LogD (pH = 7.4): -2.2186975
• Log P: 0.9861829
• 摩尔折射率: 99.9329 cm^3
• 极化性: 33.015186 Å^3
• 极化表面积: 101.46 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: -0.04
• LOG S: -2.99
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4