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

• ChemBase编号: 431938
• 分子式: C18H21FN6OS
• 平均质量: 388.4623432
• 单一同位素质量: 388.14815854
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1C)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C18H21FN6OS/c1-12-10-13(2)24(23-12)9-8-17(26)20-11-16-21-22-18(27-3)25(16)15-6-4-14(19)5-7-15/h4-7,10H,8-9,11H2,1-3H3,(H,20,26)
• InChIKey: WOCGTKNTLFNYFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.586876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9162422
• LogD (pH = 7.4): 1.9192474
• Log P: 1.9192884
• 摩尔折射率: 126.7583 cm^3
• 极化性: 39.631798 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -6.03
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6