3-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazol-5-amine

• ChemBase编号: 488190
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1(c(cc(n1)C)N)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)N)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H18N6/c1-11-9-13(16)21(20-11)10-15-17-14(18-19-15)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10,16H2,1H3,(H,17,18,19)
• InChIKey: ZNPQBMTTXYBRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazol-5-amine
• IUPAC传统名: 5-methyl-2-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}pyrazol-3-amine
• 别名: 3-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 9.375378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9820715
• LogD (pH = 7.4): 2.0011206
• Log P: 2.0058706
• 摩尔折射率: 94.255 cm^3
• 极化性: 30.433992 Å^3
• 极化表面积: 85.41 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: 2
• Log P: 1.3
• LOG S: -2.37
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5