N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 626413
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)c3nc(ccc3)C)CCCC2)cc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H27N5O2/c1-16-7-6-8-21(25-16)24(31)28-14-5-4-9-22(28)23(30)26-19-10-12-20(13-11-19)29-18(3)15-17(2)27-29/h6-8,10-13,15,22H,4-5,9,14H2,1-3H3,(H,26,30)
• InChIKey: IGUVDUDQEPNWSV-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-(6-methylpyridine-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(6-methyl-2-pyridinyl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9607463
• LogD (pH = 7.4): 2.9621263
• Log P: 2.962144
• 摩尔折射率: 121.3445 cm^3
• 极化性: 45.74339 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: 3.39
• LOG S: -6.3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4