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

• ChemBase编号: 454022
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1n(cc(n1)CCc1ccccc1)Cc1n[nH]c(c1)C
• Canonical SMILES: Cc1[nH]nc(c1)Cn1nnc(c1)CCc1ccccc1
• InChI: InChI=1S/C15H17N5/c1-12-9-15(17-16-12)11-20-10-14(18-19-20)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,16,17)
• InChIKey: OZQAQSCWGQVGAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.999871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7394834
• LogD (pH = 7.4): 2.74019
• Log P: 2.740199
• 摩尔折射率: 90.1603 cm^3
• 极化性: 29.304909 Å^3
• 极化表面积: 59.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.23
• 极化表面积: 59.39 Å^2