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

• ChemBase编号: 378508
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1c[nH]nc1n1cnnn1)c1ccccc1C
• InChI: InChI=1S/C17H20N8O/c1-12-5-3-4-6-15(12)23-7-8-24(13(2)10-23)17(26)14-9-18-20-16(14)25-11-19-21-22-25/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: FKSQTOZPLYJSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8670688
• LogD (pH = 7.4): 1.8754314
• Log P: 1.8755403
• 摩尔折射率: 101.8742 cm^3
• 极化性: 35.668705 Å^3
• 极化表面积: 95.83 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: -0.02
• LOG S: -3.06
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3