N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 585630
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N2CC(c3ncncc3)CCC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C20H23N7O/c1-2-18-24-19(26-25-18)14-5-3-7-16(11-14)23-20(28)27-10-4-6-15(12-27)17-8-9-21-13-22-17/h3,5,7-9,11,13,15H,2,4,6,10,12H2,1H3,(H,23,28)(H,24,25,26)
• InChIKey: JADJLAGLIVNWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.397788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.726544
• LogD (pH = 7.4): 1.7272829
• Log P: 1.7276814
• 摩尔折射率: 119.6293 cm^3
• 极化性: 40.59287 Å^3
• 极化表面积: 99.69 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: 2
• Log P: 0.19
• LOG S: -3.42
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4