N-[(1S)-1-{3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 572370
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: n1c(n(nc1C1CC1)Cc1ccc(F)cc1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](c1nc(nn1Cc1ccc(cc1)F)C1CC1)NC(=O)C
• InChI: InChI=1S/C18H23FN4OS/c1-12(24)20-16(9-10-25-2)18-21-17(14-5-6-14)22-23(18)11-13-3-7-15(19)8-4-13/h3-4,7-8,14,16H,5-6,9-11H2,1-2H3,(H,20,24)/t16-/m0/s1
• InChIKey: BLLNTGHWYRNLAG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-{3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: N-[(1S)-1-{5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-3-(methylsulfanyl)propyl]acetamide
• 别名: N-[(1S)-1-[3-cyclopropyl-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.387759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.088456
• LogD (pH = 7.4): 3.0884721
• Log P: 3.0884767
• 摩尔折射率: 109.8149 cm^3
• 极化性: 37.32327 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: 1.59
• LOG S: -3.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8