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

• ChemBase编号: 560119
• 分子式: C16H15N7
• 平均质量: 305.3372
• 单一同位素质量: 305.13889352
• SMILES: c1(nnn(c1)Cc1ncc[nH]1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1c1nnn(c1)Cc1[nH]ccn1)n1cccn1
• InChI: InChI=1S/C16H15N7/c1-12-9-13(23-8-2-5-19-23)3-4-14(12)15-10-22(21-20-15)11-16-17-6-7-18-16/h2-10H,11H2,1H3,(H,17,18)
• InChIKey: ZODLFXGKHFJLRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5087616
• LogD (pH = 7.4): 2.2724164
• Log P: 2.331715
• 摩尔折射率: 98.3799 cm^3
• 极化性: 34.227913 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.52
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4