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

• ChemBase编号: 729827
• 分子式: C18H24FN3OS
• 平均质量: 349.4660632
• 单一同位素质量: 349.16241162
• SMILES: n1c(cc([nH]1)CCC)CN(C(=O)CCSCc1ccc(F)cc1)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CCSCc1ccc(cc1)F)C
• InChI: InChI=1S/C18H24FN3OS/c1-3-4-16-11-17(21-20-16)12-22(2)18(23)9-10-24-13-14-5-7-15(19)8-6-14/h5-8,11H,3-4,9-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: IKGCICVFZLBODQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.40005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5152442
• LogD (pH = 7.4): 3.5153837
• Log P: 3.5153856
• 摩尔折射率: 98.2712 cm^3
• 极化性: 37.150658 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.79
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 9