4-(5-tert-butyl-1H-pyrazol-3-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 355505
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(c2n[nH]c(c2)C(C)(C)C)nnn(c1)Cc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)Cn1nnc(c1)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H21N7O/c1-15(2,3)14-6-12(18-20-14)13-8-22(21-19-13)7-10-5-11(9-23-4)17-16-10/h5-6,8H,7,9H2,1-4H3,(H,16,17)(H,18,20)
• InChIKey: CQAZDUWLBGOFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,2,3-triazole
• 别名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 11.870391
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1141214
• LogD (pH = 7.4): 2.1142876
• Log P: 2.1143043
• 摩尔折射率: 99.1638 cm^3
• 极化性: 33.855934 Å^3
• 极化表面积: 97.3 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: 0.92
• LOG S: -2.29
• 极化表面积: 97.3 Å^2
• 可自由旋转的化学键: 6