1-({1-[(4-fluorophenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 722645
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(n(nc(n1)CCSC)Cc1ccc(F)cc1)Cn1c(=O)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)Cn1ccccc1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4OS/c1-25-11-9-16-20-17(13-22-10-3-2-4-18(22)24)23(21-16)12-14-5-7-15(19)8-6-14/h2-8,10H,9,11-13H2,1H3
• InChIKey: BPWHJBWWNOULJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(4-fluorophenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-({2-[(4-fluorophenyl)methyl]-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}methyl)pyridin-2-one
• 别名: 1-({1-(4-fluorobenzyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4051557
• LogD (pH = 7.4): 3.4054136
• Log P: 3.405417
• 摩尔折射率: 111.4937 cm^3
• 极化性: 36.832073 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.65
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 7