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

• ChemBase编号: 326734
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C(=O)(N1CCN(c2ncccc2)CC1)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C20H23N7O/c1-15-22-18(25-24-15)14-16-5-7-17(8-6-16)23-20(28)27-12-10-26(11-13-27)19-4-2-3-9-21-19/h2-9H,10-14H2,1H3,(H,23,28)(H,22,24,25)
• InChIKey: AWXKTUZELSPAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-4-(pyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-4-(pyridin-2-yl)piperazine-1-carboxamide
• 别名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-4-pyridin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 11.241582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.571351
• LogD (pH = 7.4): 1.3987255
• Log P: 1.4413353
• 摩尔折射率: 110.8706 cm^3
• 极化性: 40.036625 Å^3

Provided by Chembridge

• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.49