N-[3-(1H-imidazol-5-yl)phenyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 827143
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)Nc1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C20H24N6O/c1-15-10-23-26(12-15)13-16-5-7-25(8-6-16)20(27)24-18-4-2-3-17(9-18)19-11-21-14-22-19/h2-4,9-12,14,16H,5-8,13H2,1H3,(H,21,22)(H,24,27)
• InChIKey: LEHFJAFNSPDVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-5-yl)phenyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-[3-(3H-imidazol-4-yl)phenyl]-4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carboxamide
• 别名: N-[3-(1H-imidazol-5-yl)phenyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.228304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4798932
• LogD (pH = 7.4): 1.9394162
• Log P: 1.985284
• 摩尔折射率: 117.6432 cm^3
• 极化性: 40.662434 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 2.4
• LOG S: -3.91
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4