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

• ChemBase编号: 560037
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)C(C)C)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(Cc1ccccc1)NC(=O)C(C)C
• InChI: InChI=1S/C23H28N4O2S/c1-16(2)22(28)24-20(14-17-8-6-5-7-9-17)21-25-26-23(27(21)3)30-15-18-10-12-19(29-4)13-11-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,28)
• InChIKey: IGBPBMVXMBFUAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.765035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3798604
• LogD (pH = 7.4): 4.3798833
• Log P: 4.3798857
• 摩尔折射率: 123.0414 cm^3
• 极化性: 46.896408 Å^3
• 极化表面积: 69.04 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: 2.32
• LOG S: -6.31
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7