5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 234423
• 分子式: C17H23N3S2
• 平均质量: 333.51462
• 单一同位素质量: 333.13333975
• SMILES: c1(n(c(nn1)S)CC=C)c1sc2c(c1)CC(C(C)(C)C)CC2
• Canonical SMILES: C=CCn1c(S)nnc1c1cc2c(s1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C17H23N3S2/c1-5-8-20-15(18-19-16(20)21)14-10-11-9-12(17(2,3)4)6-7-13(11)22-14/h5,10,12H,1,6-9H2,2-4H3,(H,19,21)
• InChIKey: QESHQHWJPSSAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• 别名: 4-allyl-5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD06356494
• PubChem SID: 164290333
• PubChem CID: 5100615

理论计算性质

• Acid pKa: 7.898663
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.3302875
• LogD (pH = 7.4): 5.2174525
• Log P: 5.331973
• 摩尔折射率: 108.3566 cm^3
• 极化性: 37.39111 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.936

产品相关信息

• 纯度: 95%