3,3-diethyl-1-{4-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl}urea

• ChemBase编号: 575884
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1c([nH]nc1SC)c1ccc(NC(=O)N(CC)CC)cc1
• Canonical SMILES: CSc1n[nH]c(n1)c1ccc(cc1)NC(=O)N(CC)CC
• InChI: InChI=1S/C14H19N5OS/c1-4-19(5-2)14(20)15-11-8-6-10(7-9-11)12-16-13(21-3)18-17-12/h6-9H,4-5H2,1-3H3,(H,15,20)(H,16,17,18)
• InChIKey: UOJWNBDNUHUSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethyl-1-{4-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl}urea
• IUPAC传统名: 3,3-diethyl-1-{4-[5-(methylsulfanyl)-2H-1,2,4-triazol-3-yl]phenyl}urea
• 别名: N,N-diethyl-N'-{4-[3-(methylthio)-1H-1,2,4-triazol-5-yl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 8.46013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9873495
• LogD (pH = 7.4): 2.9524822
• Log P: 2.9878163
• 摩尔折射率: 99.5563 cm^3
• 极化性: 32.978966 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.99
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5