1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 669614
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCN(CC2)C2CCSCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N6OS/c1-14-19-20-21-24(14)17-4-2-3-15(13-17)18(25)23-9-7-22(8-10-23)16-5-11-26-12-6-16/h2-4,13,16H,5-12H2,1H3
• InChIKey: OUINNILRWNJXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(thian-4-yl)piperazine
• 别名: 1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0880485
• LogD (pH = 7.4): 0.6281574
• Log P: 1.1315072
• 摩尔折射率: 106.8086 cm^3
• 极化性: 39.961765 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.62
• LOG S: -2.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3