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

• ChemBase编号: 632534
• 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)N2CCN(c3ccncc3)CC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H23N7O/c1-2-18-23-19(25-24-18)15-4-3-5-16(14-15)22-20(28)27-12-10-26(11-13-27)17-6-8-21-9-7-17/h3-9,14H,2,10-13H2,1H3,(H,22,28)(H,23,24,25)
• InChIKey: POHOQONKXASLEY-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]-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.406353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6307382
• LogD (pH = 7.4): 0.7797631
• Log P: 1.4703419
• 摩尔折射率: 121.123 cm^3
• 极化性: 40.777756 Å^3
• 极化表面积: 90.04 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.29
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4