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

• ChemBase编号: 435895
• 分子式: C17H23FN4S
• 平均质量: 334.4547232
• 单一同位素质量: 334.16274598
• SMILES: n1(c(nc(n1)CCSC)C1CN(CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: CSCCc1nn(c(n1)C1CCN(C1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4S/c1-21-9-7-14(12-21)17-19-16(8-10-23-2)20-22(17)11-13-3-5-15(18)6-4-13/h3-6,14H,7-12H2,1-2H3
• InChIKey: IASAUXAVCRBZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(1-methylpyrrolidin-3-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(1-methylpyrrolidin-3-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(4-fluorobenzyl)-5-(1-methylpyrrolidin-3-yl)-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): 0.57320434
• LogD (pH = 7.4): 2.361946
• Log P: 3.3878207
• 摩尔折射率: 106.0821 cm^3
• 极化性: 35.694344 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.8
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6