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

• ChemBase编号: 758529
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(c3nccs3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1nccs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23N5OS/c1-14-13-15(2)25(23-14)18-5-3-17(4-6-18)22-19(26)16-7-10-24(11-8-16)20-21-9-12-27-20/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H,22,26)
• InChIKey: CMCJHUINYJQFSY-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-thiazol-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,3-thiazol-2-yl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1,3-thiazol-2-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.222574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3453825
• LogD (pH = 7.4): 3.3484557
• Log P: 3.348495
• 摩尔折射率: 109.9304 cm^3
• 极化性: 40.946556 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4