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

• ChemBase编号: 468370
• 分子式: C18H24FN3OS
• 平均质量: 349.4660632
• 单一同位素质量: 349.16241162
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCSCc1ccc(F)cc1)C
• Canonical SMILES: O=C(NCC(n1nc(cc1C)C)C)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3OS/c1-13-10-14(2)22(21-13)15(3)11-20-18(23)8-9-24-12-16-4-6-17(19)7-5-16/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,20,23)
• InChIKey: VNTVXFOUQYVQTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.000668
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9892268
• LogD (pH = 7.4): 2.9919803
• Log P: 2.9920156
• 摩尔折射率: 108.4744 cm^3
• 极化性: 37.07438 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: 3.44
• LOG S: -4.68
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8