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

• ChemBase编号: 545131
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1cccc(c1)c1[nH]nnn1)C
• InChI: InChI=1S/C17H23N7/c1-4-8-24-13(2)16(10-18-24)12-23(3)11-14-6-5-7-15(9-14)17-19-21-22-20-17/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,19,20,21,22)
• InChIKey: UBHGOYGZQMXJBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2430196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40070507
• LogD (pH = 7.4): 0.52887255
• Log P: 0.42007032
• 摩尔折射率: 119.9012 cm^3
• 极化性: 36.31523 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.9
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7