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

• ChemBase编号: 707981
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1n(cc(n1)CC(c1oc(cc1)C)C)Cc1n[nH]c(c1)C
• Canonical SMILES: Cc1[nH]nc(c1)Cn1nnc(c1)CC(c1ccc(o1)C)C
• InChI: InChI=1S/C15H19N5O/c1-10(15-5-4-12(3)21-15)6-13-8-20(19-18-13)9-14-7-11(2)16-17-14/h4-5,7-8,10H,6,9H2,1-3H3,(H,16,17)
• InChIKey: UNOBZJFNPHWZKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.208357
• LogD (pH = 7.4): 2.2090633
• Log P: 2.2090724
• 摩尔折射率: 92.3265 cm^3
• 极化性: 29.796455 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 2.4
• LOG S: -3.33
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5