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

• ChemBase编号: 444267
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)N2CCN(c3ccncc3)CC2)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H22N8O/c1-2-27-23-18(22-24-27)15-4-3-5-16(14-15)21-19(28)26-12-10-25(11-13-26)17-6-8-20-9-7-17/h3-9,14H,2,10-13H2,1H3,(H,21,28)
• InChIKey: GFVZBXKFFVBYIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.073465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.648007
• LogD (pH = 7.4): 1.8054514
• Log P: 2.6586206
• 摩尔折射率: 131.1096 cm^3
• 极化性: 39.915268 Å^3
• 极化表面积: 92.07 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.98
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4