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

• ChemBase编号: 375700
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CCN(c3nc(ccc3)C)CC2)c(cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)Nc1cc(ccc1C)n1cnnn1
• InChI: InChI=1S/C19H22N8O/c1-14-6-7-16(27-13-20-23-24-27)12-17(14)22-19(28)26-10-8-25(9-11-26)18-5-3-4-15(2)21-18/h3-7,12-13H,8-11H2,1-2H3,(H,22,28)
• InChIKey: NVCVKHFISIMEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• 别名: 4-(6-methylpyridin-2-yl)-N-[2-methyl-5-(1H-tetrazol-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.271173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6115193
• LogD (pH = 7.4): 1.9165444
• Log P: 2.1220036
• 摩尔折射率: 110.6639 cm^3
• 极化性: 39.84551 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: 0.98
• LOG S: -2.8
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3