1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 756718
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(nnn(c1)Cc1c(n[nH]c1)c1ccc(cc1)OC)c1n(ccn1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C17H17N7O/c1-23-8-7-18-17(23)15-11-24(22-20-15)10-13-9-19-21-16(13)12-3-5-14(25-2)6-4-12/h3-9,11H,10H2,1-2H3,(H,19,21)
• InChIKey: SUPQFHGTNBMMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 15.378504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3712177
• LogD (pH = 7.4): 2.4391646
• Log P: 2.440118
• 摩尔折射率: 115.4269 cm^3
• 极化性: 36.74088 Å^3
• 极化表面积: 86.44 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.06
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 5