N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-hydroxy-N-methyl-4-(methylsulfanyl)butanamide

• ChemBase编号: 710444
• 分子式: C16H20FN3O2S
• 平均质量: 337.4123032
• 单一同位素质量: 337.12602612
• SMILES: n1(ncc(c1)CN(C(=O)C(CCSC)O)C)c1ccc(cc1)F
• Canonical SMILES: CSCCC(C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)O
• InChI: InChI=1S/C16H20FN3O2S/c1-19(16(22)15(21)7-8-23-2)10-12-9-18-20(11-12)14-5-3-13(17)4-6-14/h3-6,9,11,15,21H,7-8,10H2,1-2H3
• InChIKey: BEQKUAHFJNWYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-hydroxy-N-methyl-4-(methylsulfanyl)butanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-hydroxy-N-methyl-4-(methylsulfanyl)butanamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-hydroxy-N-methyl-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 13.144362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7729706
• LogD (pH = 7.4): 1.7730007
• Log P: 1.7730019
• 摩尔折射率: 90.7348 cm^3
• 极化性: 34.85354 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.72
• LOG S: -3.13
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7