N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 824300
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)N2CCN(c3nc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)Nc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C20H23N7O/c1-14-4-3-5-18(21-14)26-10-12-27(13-11-26)20(28)23-17-8-6-16(7-9-17)19-22-15(2)24-25-19/h3-9H,10-13H2,1-2H3,(H,23,28)(H,22,24,25)
• InChIKey: AZAWRTNNMRPYSY-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)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• 别名: 4-(6-methylpyridin-2-yl)-N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.58858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12776273
• LogD (pH = 7.4): 1.4234949
• Log P: 1.6400712
• 摩尔折射率: 121.4011 cm^3
• 极化性: 40.705257 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.36
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3