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

• ChemBase编号: 663700
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)Cc2nc[nH]c2)CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1c[nH]cn1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H22N6O2/c27-19(10-17-11-21-13-22-17)26-9-1-2-15(12-26)20(28)24-16-5-3-14(4-6-16)18-7-8-23-25-18/h3-8,11,13,15H,1-2,9-10,12H2,(H,21,22)(H,23,25)(H,24,28)
• InChIKey: UJMNBGLYLQVZIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.05106
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.33653322
• LogD (pH = 7.4): 1.0167146
• Log P: 1.0535144
• 摩尔折射率: 106.7703 cm^3
• 极化性: 40.88948 Å^3
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 5