1-benzyl-5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 513313
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: n1(c(nc(n1)CCSC)CCn1nc(cc1)C)Cc1ccccc1
• Canonical SMILES: CSCCc1nn(c(n1)CCn1ccc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C18H23N5S/c1-15-8-11-22(20-15)12-9-18-19-17(10-13-24-2)21-23(18)14-16-6-4-3-5-7-16/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: RRPXGBSHEUSGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-benzyl-5-[2-(3-methylpyrazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-benzyl-5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.508005
• LogD (pH = 7.4): 3.5094051
• Log P: 3.509423
• 摩尔折射率: 122.5876 cm^3
• 极化性: 37.798794 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.25
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 8