N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 622059
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nc(no1)CSC)C)C
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C14H21N5O2S/c1-9-11(10(2)19(3)17-9)5-6-13(20)15-7-14-16-12(8-22-4)18-21-14/h5-8H2,1-4H3,(H,15,20)
• InChIKey: IUCGGYJDCWQYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.54173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95703435
• LogD (pH = 7.4): 0.9595196
• Log P: 0.95955426
• 摩尔折射率: 98.9904 cm^3
• 极化性: 32.505142 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.11
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7