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

• ChemBase编号: 569736
• 分子式: C25H24FN5OS
• 平均质量: 461.5543632
• 单一同位素质量: 461.16855963
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: O=C(CCc1ccc(cc1)C)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C25H24FN5OS/c1-18-2-4-19(5-3-18)6-11-24(32)28-16-23-29-30-25(33-17-20-12-14-27-15-13-20)31(23)22-9-7-21(26)8-10-22/h2-5,7-10,12-15H,6,11,16-17H2,1H3,(H,28,32)
• InChIKey: SXYYWMJOGDKNJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3323674
• LogD (pH = 7.4): 4.4426007
• Log P: 4.444262
• 摩尔折射率: 140.7844 cm^3
• 极化性: 49.719715 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -7.53
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9