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

• ChemBase编号: 674807
• 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)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C17H20N8O2/c1-12-10-23(14-5-3-4-6-15(14)27-2)7-8-24(12)17(26)13-9-18-20-16(13)25-11-19-21-22-25/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: XHFXPFPWAQIUFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.965207
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2040725
• LogD (pH = 7.4): 1.2044418
• Log P: 1.2044476
• 摩尔折射率: 103.2962 cm^3
• 极化性: 36.457256 Å^3
• 极化表面积: 105.06 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.79
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 4