3-(5-ethyl-4H-1,2,4-triazol-3-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline

• ChemBase编号: 738113
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(nnc([nH]1)CC)c1cc(NCc2n[nH]c(c2)C)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C15H18N6/c1-3-14-17-15(21-20-14)11-5-4-6-12(8-11)16-9-13-7-10(2)18-19-13/h4-8,16H,3,9H2,1-2H3,(H,18,19)(H,17,20,21)
• InChIKey: DHTJBVHFCDWBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-4H-1,2,4-triazol-3-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline
• IUPAC传统名: 3-(5-ethyl-4H-1,2,4-triazol-3-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline
• 别名: 3-(5-ethyl-4H-1,2,4-triazol-3-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline

理论计算性质

JChem

• Acid pKa: 10.417464
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5232613
• LogD (pH = 7.4): 1.5247713
• Log P: 1.5251634
• 摩尔折射率: 96.5195 cm^3
• 极化性: 31.276855 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.46
• LOG S: -2.5
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5