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

• ChemBase编号: 532512
• 分子式: C16H21FN4OS
• 平均质量: 336.4275432
• 单一同位素质量: 336.14201053
• SMILES: c1(ncnn1C)C(NC(=O)CCSCc1ccc(F)cc1)CC
• Canonical SMILES: CCC(c1ncnn1C)NC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN4OS/c1-3-14(16-18-11-19-21(16)2)20-15(22)8-9-23-10-12-4-6-13(17)7-5-12/h4-7,11,14H,3,8-10H2,1-2H3,(H,20,22)
• InChIKey: IIQUQWPOUXABGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.275725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6451535
• LogD (pH = 7.4): 2.645189
• Log P: 2.6451948
• 摩尔折射率: 102.357 cm^3
• 极化性: 34.45358 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8