4-(5-tert-butyl-1H-pyrazol-3-yl)-1-(furan-3-ylmethyl)-1H-1,2,3-triazole

• ChemBase编号: 769496
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(c2n[nH]c(c2)C(C)(C)C)nnn(c1)Cc1cocc1
• Canonical SMILES: CC(c1[nH]nc(c1)c1nnn(c1)Cc1cocc1)(C)C
• InChI: InChI=1S/C14H17N5O/c1-14(2,3)13-6-11(15-17-13)12-8-19(18-16-12)7-10-4-5-20-9-10/h4-6,8-9H,7H2,1-3H3,(H,15,17)
• InChIKey: KFBINSGPYPQWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-(furan-3-ylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-(furan-3-ylmethyl)-1,2,3-triazole
• 别名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-furylmethyl)-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 11.874733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0730999
• LogD (pH = 7.4): 3.0731018
• Log P: 3.073116
• 摩尔折射率: 87.0674 cm^3
• 极化性: 29.535563 Å^3
• 极化表面积: 72.53 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: 2.24
• LOG S: -3.09
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4