1-tert-butyl-5-[1-(1H-pyrazol-1-yl)propan-2-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 512013
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c1(n(nc(n1)Cc1sccc1)C(C)(C)C)C(Cn1nccc1)C
• Canonical SMILES: CC(c1nc(nn1C(C)(C)C)Cc1cccs1)Cn1cccn1
• InChI: InChI=1S/C17H23N5S/c1-13(12-21-9-6-8-18-21)16-19-15(11-14-7-5-10-23-14)20-22(16)17(2,3)4/h5-10,13H,11-12H2,1-4H3
• InChIKey: SWCYIDYRGQDSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-[1-(1H-pyrazol-1-yl)propan-2-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-[1-(pyrazol-1-yl)propan-2-yl]-3-(thiophen-2-ylmethyl)-1,2,4-triazole
• 别名: 1-tert-butyl-5-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-3-(2-thienylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7796628
• LogD (pH = 7.4): 3.7799816
• Log P: 3.7799857
• 摩尔折射率: 116.2942 cm^3
• 极化性: 35.31707 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.11
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6