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

• ChemBase编号: 395386
• 分子式: C17H22FN3O2S
• 平均质量: 351.4388832
• 单一同位素质量: 351.14167618
• SMILES: c1(n(ncc1)C)C(NC(=O)CCSCc1ccc(F)cc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O2S/c1-21-16(7-9-19-21)15(11-23-2)20-17(22)8-10-24-12-13-3-5-14(18)6-4-13/h3-7,9,15H,8,10-12H2,1-2H3,(H,20,22)
• InChIKey: FQUFUALHNDCGRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.194705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0999532
• LogD (pH = 7.4): 2.1000466
• Log P: 2.100054
• 摩尔折射率: 105.4292 cm^3
• 极化性: 36.027504 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.47
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 9