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

• ChemBase编号: 351582
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CCN(c3ncccc3C)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C19H22N8O/c1-14-4-3-9-20-18(14)25-10-12-26(13-11-25)19(28)21-16-5-7-17(8-6-16)27-15(2)22-23-24-27/h3-9H,10-13H2,1-2H3,(H,21,28)
• InChIKey: ONCDLBJTGXOFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(3-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4-(3-methylpyridin-2-yl)piperazine-1-carboxamide
• 别名: 4-(3-methylpyridin-2-yl)-N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.368665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.95455533
• LogD (pH = 7.4): 1.9986339
• Log P: 2.1136982
• 摩尔折射率: 110.5131 cm^3
• 极化性: 39.842545 Å^3
• 极化表面积: 92.07 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.67
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3