N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 386377
• 分子式: C18H24FN3OS
• 平均质量: 349.4660632
• 单一同位素质量: 349.16241162
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCCCSCc1ccccc1F
• InChI: InChI=1S/C18H24FN3OS/c1-13-14(2)21-22(15(13)3)11-18(23)20-9-6-10-24-12-16-7-4-5-8-17(16)19/h4-5,7-8H,6,9-12H2,1-3H3,(H,20,23)
• InChIKey: HNRDOOUBANKJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.756696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9095604
• LogD (pH = 7.4): 2.9117806
• Log P: 2.911809
• 摩尔折射率: 109.2628 cm^3
• 极化性: 36.99758 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: 3.09
• LOG S: -4.39
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8