2-{1-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridine

• ChemBase编号: 327892
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1(nnc(c2n[nH]c(c2)C(C)(C)C)c1)C(c1ncccc1C)C
• Canonical SMILES: Cc1cccnc1C(n1nnc(c1)c1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H22N6/c1-11-7-6-8-18-16(11)12(2)23-10-14(20-22-23)13-9-15(21-19-13)17(3,4)5/h6-10,12H,1-5H3,(H,19,21)
• InChIKey: IHQOTVKTTZAWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridine
• IUPAC传统名: 2-{1-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1,2,3-triazol-1-yl]ethyl}-3-methylpyridine
• 别名: 2-{1-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridine

理论计算性质

JChem

• Log P: 3.8788557
• 摩尔折射率: 101.41 cm^3
• 极化性: 35.38925 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.86995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7797558
• LogD (pH = 7.4): 3.877429

Provided by Chembridge

• Log P: 2.4
• LOG S: -2.21
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1