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

• ChemBase编号: 444584
• 分子式: C15H16N8S
• 平均质量: 340.40614
• 单一同位素质量: 340.12186355
• SMILES: n1(nnc(c1)c1sc(c2n[nH]cc2)cc1)C(c1ncnn1C)CC
• Canonical SMILES: CCC(c1ncnn1C)n1nnc(c1)c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C15H16N8S/c1-3-12(15-16-9-18-22(15)2)23-8-11(20-21-23)14-5-4-13(24-14)10-6-7-17-19-10/h4-9,12H,3H2,1-2H3,(H,17,19)
• InChIKey: HGPVRSUJHDBDOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.25
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.7945352
• LogD (pH = 7.4): 2.7946842
• Log P: 2.794686
• 摩尔折射率: 114.2432 cm^3
• 极化性: 36.381638 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.205223
• 质子受体: 5