[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 533298
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2n[nH]c(c2)C(C)(C)C)C)ccc1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H23N7/c1-17(2,3)15-9-14(18-19-15)11-24(4)10-12-6-5-7-13(8-12)16-20-22-23-21-16/h5-9H,10-11H2,1-4H3,(H,18,19)(H,20,21,22,23)
• InChIKey: ZLGPPIVQNQREAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.2414083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80520916
• LogD (pH = 7.4): 1.0649462
• Log P: 0.8428644
• 摩尔折射率: 108.2841 cm^3
• 极化性: 36.395897 Å^3
• 极化表面积: 86.38 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: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.18
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 6