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

• ChemBase编号: 667020
• 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)c2cc(no2)C2CC2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1onc(c1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-11-9-18-21(10-11)17(16(23)24)4-6-20(7-5-17)15(22)14-8-13(19-25-14)12-2-3-12/h8-10,12H,2-7H2,1H3,(H,23,24)
• InChIKey: SMTXMCSJEGSWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.654356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92948526
• LogD (pH = 7.4): -2.4031935
• Log P: 0.80473536
• 摩尔折射率: 99.83 cm^3
• 极化性: 33.012993 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: -0.24
• LOG S: -2.82
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4