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

• ChemBase编号: 526482
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2nc(cs2)C)CC1
• Canonical SMILES: Cc1csc(n1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)14-4-7-21(19-14)17(16(22)23)5-8-20(9-6-17)10-15-18-13(3)11-24-15/h4,7,11-12H,5-6,8-10H2,1-3H3,(H,22,23)
• InChIKey: MPTRZGHIHIFRLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6296906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6124684
• LogD (pH = 7.4): -0.75612473
• Log P: -0.61429846
• 摩尔折射率: 104.0693 cm^3
• 极化性: 35.94382 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -6.63
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5