5-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-yl}-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 339167
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: c1(c2ncnn2C)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)c1ncnn1C
• InChI: InChI=1S/C13H19N3OS/c1-4-5-6-18-8-11-7-12(17-10(11)2)13-14-9-15-16(13)3/h7,9H,4-6,8H2,1-3H3
• InChIKey: VKBOTYQGZLYSGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-yl}-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-yl}-1-methyl-1,2,4-triazole
• 别名: 5-{4-[(butylthio)methyl]-5-methyl-2-furyl}-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0903087
• LogD (pH = 7.4): 3.0903141
• Log P: 3.0903144
• 摩尔折射率: 98.196 cm^3
• 极化性: 29.19257 Å^3

Provided by Chembridge

• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.5