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

• ChemBase编号: 593967
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)c3ccncc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccncc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H25N5O2/c1-16-15-17(2)28(26-16)20-8-6-19(7-9-20)25-22(29)21-5-3-4-14-27(21)23(30)18-10-12-24-13-11-18/h6-13,15,21H,3-5,14H2,1-2H3,(H,25,29)
• InChIKey: MVZPIZRWAMRPNZ-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-(pyridine-4-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-isonicotinoyl-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4408925
• LogD (pH = 7.4): 2.4448724
• Log P: 2.4449234
• 摩尔折射率: 117.125 cm^3
• 极化性: 43.972813 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: 2.89
• LOG S: -5.51
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4