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

• ChemBase编号: 569942
• 分子式: C25H26N6O2S
• 平均质量: 474.57794
• 单一同位素质量: 474.1837951
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCN(c3c(OCC)cccc3)CC2)cc(c2sc(cc2)C)c1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1cc(cc(c1)c1ccc(s1)C)n1cnnn1
• InChI: InChI=1S/C25H26N6O2S/c1-3-33-23-7-5-4-6-22(23)29-10-12-30(13-11-29)25(32)20-14-19(24-9-8-18(2)34-24)15-21(16-20)31-17-26-27-28-31/h4-9,14-17H,3,10-13H2,1-2H3
• InChIKey: BUYHLENYLXZFFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3160543
• LogD (pH = 7.4): 4.3162704
• Log P: 4.316273
• 摩尔折射率: 136.7075 cm^3
• 极化性: 51.58403 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -6.64
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4