1-ethyl-5-(1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 842559
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)Cc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)Cn1cnc(c1c1ncnn1CC)c1ccccc1
• InChI: InChI=1S/C19H21N7O/c1-3-26-19(20-12-22-26)18-17(14-7-5-4-6-8-14)21-13-25(18)10-15-9-16(11-27-2)24-23-15/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)
• InChIKey: DPGQOOMQXJPOFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.084651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0252068
• LogD (pH = 7.4): 2.05989
• Log P: 2.0603542
• 摩尔折射率: 125.7013 cm^3
• 极化性: 40.425262 Å^3
• 极化表面积: 86.44 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: 1
• Log P: 2.53
• LOG S: -4.01
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 7