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

• ChemBase编号: 629516
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(nnn(c1)Cc1c(Cn2nccc2)cccc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H17N7/c1-22-10-8-18-17(22)16-13-24(21-20-16)12-15-6-3-2-5-14(15)11-23-9-4-7-19-23/h2-10,13H,11-12H2,1H3
• InChIKey: KBKHRVNDVSCSKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3439732
• LogD (pH = 7.4): 2.4119096
• Log P: 2.412863
• 摩尔折射率: 124.0281 cm^3
• 极化性: 34.631466 Å^3
• 极化表面积: 66.35 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.87
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5