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

• ChemBase编号: 378317
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2nc(cs2)C(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1scc(n1)C(C)C)n1cccn1
• InChI: InChI=1S/C16H20N4O3S/c1-11(2)12-10-24-13(18-12)14(21)19-8-4-16(5-9-19,15(22)23)20-7-3-6-17-20/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,22,23)
• InChIKey: SPKAVFAHEGPLOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5732646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30937117
• LogD (pH = 7.4): -1.7307948
• Log P: 1.4862853
• 摩尔折射率: 99.9571 cm^3
• 极化性: 33.754627 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.94
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4