1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 445540
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ccn[nH]1)C
• InChI: InChI=1S/C22H28N6O/c1-3-21-24-15(2)20(26-21)14-28-11-8-16(9-12-28)22(29)25-18-6-4-5-17(13-18)19-7-10-23-27-19/h4-7,10,13,16H,3,8-9,11-12,14H2,1-2H3,(H,23,27)(H,24,26)(H,25,29)
• InChIKey: IXHMOEGXWFSZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.932921
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.86296785
• LogD (pH = 7.4): 1.2969217
• Log P: 2.0499675
• 摩尔折射率: 116.4524 cm^3
• 极化性: 44.7465 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.21
• LOG S: -4.83
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5