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

• ChemBase编号: 609776
• 分子式: C17H19FN6OS
• 平均质量: 374.4357632
• 单一同位素质量: 374.13250848
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C17H19FN6OS/c1-12-7-9-23(22-12)10-8-16(25)19-11-15-20-21-17(26-2)24(15)14-5-3-13(18)4-6-14/h3-7,9H,8,10-11H2,1-2H3,(H,19,25)
• InChIKey: QNZZXWQJCCMKHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.512419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7186368
• LogD (pH = 7.4): 1.7197104
• Log P: 1.719727
• 摩尔折射率: 121.6086 cm^3
• 极化性: 37.874275 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: 0.84
• LOG S: -5.4
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6