1-[(2-methyloxolan-2-yl)methyl]-4-(3-methylthiophen-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 411416
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(nnn(c1)CC1(OCCC1)C)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nnn(c1)CC1(C)CCCO1
• InChI: InChI=1S/C13H17N3OS/c1-10-4-7-18-12(10)11-8-16(15-14-11)9-13(2)5-3-6-17-13/h4,7-8H,3,5-6,9H2,1-2H3
• InChIKey: KWUWCSQPVBPYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyloxolan-2-yl)methyl]-4-(3-methylthiophen-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2-methyloxolan-2-yl)methyl]-4-(3-methylthiophen-2-yl)-1,2,3-triazole
• 别名: 1-[(2-methyltetrahydrofuran-2-yl)methyl]-4-(3-methyl-2-thienyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0430403
• LogD (pH = 7.4): 3.0430408
• Log P: 3.0430408
• 摩尔折射率: 82.9066 cm^3
• 极化性: 28.56815 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.01
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3