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

• ChemBase编号: 443952
• 分子式: C29H31FN4O2S
• 平均质量: 518.6454432
• 单一同位素质量: 518.21517547
• SMILES: n1(c(nnc1CNC(=O)C(Cc1ccc(cc1)O)c1ccccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C(c2ccccc2)Cc2ccc(cc2)O)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C29H31FN4O2S/c1-20(2)18-34-27(32-33-29(34)37-19-23-10-6-7-11-26(23)30)17-31-28(36)25(22-8-4-3-5-9-22)16-21-12-14-24(35)15-13-21/h3-15,20,25,35H,16-19H2,1-2H3,(H,31,36)
• InChIKey: ROSKFKBZCBKUDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.108012
• LogD (pH = 7.4): 6.104701
• Log P: 6.1080823
• 摩尔折射率: 148.1978 cm^3
• 极化性: 56.067818 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.81
• LOG S: -7.29
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 10