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

• ChemBase编号: 495780
• 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)C2CCN(C(=O)c3scnc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cncs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H23N5O2S/c1-14-11-15(2)26(24-14)18-5-3-17(4-6-18)23-20(27)16-7-9-25(10-8-16)21(28)19-12-22-13-29-19/h3-6,11-13,16H,7-10H2,1-2H3,(H,23,27)
• InChIKey: ZIYUZFXUVVECAS-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-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,3-thiazole-5-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.985314
• LogD (pH = 7.4): 1.9866164
• Log P: 1.986633
• 摩尔折射率: 114.6844 cm^3
• 极化性: 42.685055 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: 1.79
• LOG S: -6.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4