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

• ChemBase编号: 694483
• 分子式: C19H26FN3OS
• 平均质量: 363.4926432
• 单一同位素质量: 363.17806169
• SMILES: n1(nc(c(c1C)CNC(=O)CCSCc1ccc(F)cc1)C)C(C)C
• Canonical SMILES: O=C(NCc1c(C)nn(c1C)C(C)C)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3OS/c1-13(2)23-15(4)18(14(3)22-23)11-21-19(24)9-10-25-12-16-5-7-17(20)8-6-16/h5-8,13H,9-12H2,1-4H3,(H,21,24)
• InChIKey: LLDBHKRIVFMKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-{[(4-fluorophenyl)methyl]sulfanyl}propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.927634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2697554
• LogD (pH = 7.4): 3.2715528
• Log P: 3.2715757
• 摩尔折射率: 113.7466 cm^3
• 极化性: 38.829876 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.68
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8