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

• ChemBase编号: 432947
• 分子式: C17H23N7OS
• 平均质量: 373.47582
• 单一同位素质量: 373.16847939
• SMILES: n1(nnnc1)c1c(NC(=O)N2CCN(CC2)C2CCSCC2)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Nc1ccccc1n1cnnn1
• InChI: InChI=1S/C17H23N7OS/c25-17(19-15-3-1-2-4-16(15)24-13-18-20-21-24)23-9-7-22(8-10-23)14-5-11-26-12-6-14/h1-4,13-14H,5-12H2,(H,19,25)
• InChIKey: JTSCJUSFAJRDGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.306892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2548596
• LogD (pH = 7.4): 0.48481578
• Log P: 1.0619669
• 摩尔折射率: 106.8292 cm^3
• 极化性: 39.55047 Å^3
• 极化表面积: 79.18 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: 0.76
• LOG S: -2.57
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3