N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 385729
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)CSc1ccncc1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)CSc1ccncc1
• InChI: InChI=1S/C18H17FN4OS/c1-13-10-21-23(11-14-3-2-4-15(19)9-14)18(13)22-17(24)12-25-16-5-7-20-8-6-16/h2-10H,11-12H2,1H3,(H,22,24)
• InChIKey: RJULRUZEYJPURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.741894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7805023
• LogD (pH = 7.4): 2.8809998
• Log P: 2.8824894
• 摩尔折射率: 109.1964 cm^3
• 极化性: 36.54972 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.48
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6