4-[(benzyloxy)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 593841
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1n(cc(n1)COCc1ccccc1)Cc1n[nH]c(c1)C
• Canonical SMILES: Cc1[nH]nc(c1)Cn1nnc(c1)COCc1ccccc1
• InChI: InChI=1S/C15H17N5O/c1-12-7-14(17-16-12)8-20-9-15(18-19-20)11-21-10-13-5-3-2-4-6-13/h2-7,9H,8,10-11H2,1H3,(H,16,17)
• InChIKey: JKEBOYCRXHQPPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.995482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0109377
• LogD (pH = 7.4): 2.0116332
• Log P: 2.0116422
• 摩尔折射率: 91.9034 cm^3
• 极化性: 30.14801 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.7
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6