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

• ChemBase编号: 507368
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2nc(oc2)C)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H24N4O3/c1-12(2)15-4-7-21(19-15)17(16(22)23)5-8-20(9-6-17)10-14-11-24-13(3)18-14/h4,7,11-12H,5-6,8-10H2,1-3H3,(H,22,23)
• InChIKey: LPRDWEXKXOEFRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5358222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3142358
• LogD (pH = 7.4): -1.560278
• Log P: -1.3194234
• 摩尔折射率: 99.5703 cm^3
• 极化性: 34.159832 Å^3
• 极化表面积: 84.39 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: 1.19
• LOG S: -4.71
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5