1-(2-phenoxyethyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase编号: 760164
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C17H20N8O2/c26-17(15-12-18-20-16(15)25-13-19-21-22-25)24-8-6-23(7-9-24)10-11-27-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,20)
• InChIKey: AERJSGFUJOXBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(2-phenoxyethyl)-4-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazine
• 别名: 1-(2-phenoxyethyl)-4-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 12.984799
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.46756434
• LogD (pH = 7.4): 0.6293011
• Log P: 0.6984733
• 摩尔折射率: 102.4679 cm^3
• 极化性: 36.827183 Å^3
• 极化表面积: 105.06 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: 7
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.82
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 6