N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 476752
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)c3ncsc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cscn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H23N5O2S/c1-14-11-15(2)26(24-14)17-8-6-16(7-9-17)23-20(27)19-5-3-4-10-25(19)21(28)18-12-29-13-22-18/h6-9,11-13,19H,3-5,10H2,1-2H3,(H,23,27)
• InChIKey: ZFBFWMBMJCQKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1,3-thiazol-4-ylcarbonyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.705924
• LogD (pH = 7.4): 2.7072222
• Log P: 2.707239
• 摩尔折射率: 114.1183 cm^3
• 极化性: 42.68019 Å^3
• 极化表面积: 80.12 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: 3.18
• LOG S: -5.92
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4