1-(2,6-dimethylpyridin-4-yl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase编号: 601310
• 分子式: C16H19N9O
• 平均质量: 353.38176
• 单一同位素质量: 353.17125627
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C16H19N9O/c1-11-7-13(8-12(2)19-11)23-3-5-24(6-4-23)16(26)14-9-17-20-15(14)25-10-18-21-22-25/h7-10H,3-6H2,1-2H3,(H,17,20)
• InChIKey: IGSHFHQDXNGOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 12.9847555
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9208086
• LogD (pH = 7.4): -1.6214623
• Log P: -0.009388199
• 摩尔折射率: 99.4403 cm^3
• 极化性: 34.731346 Å^3
• 极化表面积: 108.72 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: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.2
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 3