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

• ChemBase编号: 730373
• 分子式: C25H24FN5O2S
• 平均质量: 477.5537632
• 单一同位素质量: 477.16347425
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C25H24FN5O2S/c1-33-22-5-3-2-4-19(22)6-11-24(32)28-16-23-29-30-25(34-17-18-12-14-27-15-13-18)31(23)21-9-7-20(26)8-10-21/h2-5,7-10,12-15H,6,11,16-17H2,1H3,(H,28,32)
• InChIKey: IUBVORHKYGBBID-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-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-(2-methoxyphenyl)propanamide
• 别名: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.612609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6612747
• LogD (pH = 7.4): 3.7715075
• Log P: 3.7731693
• 摩尔折射率: 142.2064 cm^3
• 极化性: 50.479164 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.96
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9