N-[(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 115624
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)S)C1CCCCC1
• Canonical SMILES: O=C(c1cccs1)NCc1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C14H18N4OS2/c19-13(11-7-4-8-21-11)15-9-12-16-17-14(20)18(12)10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,15,19)(H,17,20)
• InChIKey: YVOMTFZEJXOQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

登记号

• MDL号: MFCD11986710
• PubChem SID: 162100123
• PubChem CID: 33678051

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): 2.4762266
• LogD (pH = 7.4): 2.2773647
• Log P: 2.4795651
• 摩尔折射率: 87.4276 cm^3
• 极化性: 32.55249 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.600254
• 质子受体: 3

分子性质

理化性质

• 分配系数: 3.103

产品相关信息

• 纯度: 95+%