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

• ChemBase编号: 585657
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)CCc2ccc(cc2)C)nnc1SCCc1ccccc1
• InChI: InChI=1S/C28H30N4O2S/c1-21-11-13-23(14-12-21)15-16-27(33)29-20-26-30-31-28(35-18-17-22-7-4-3-5-8-22)32(26)24-9-6-10-25(19-24)34-2/h3-14,19H,15-18,20H2,1-2H3,(H,29,33)
• InChIKey: QHHFUHSHBGITEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.45489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6502075
• LogD (pH = 7.4): 5.650222
• Log P: 5.6502223
• 摩尔折射率: 153.9431 cm^3
• 极化性: 55.272522 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 4.69
• LOG S: -8.14
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10