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

• ChemBase编号: 649201
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)C1CCC1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(Cc1ccccc1)NC(=O)C1CCC1
• InChI: InChI=1S/C24H28N4O2S/c1-28-22(26-27-24(28)31-16-18-11-13-20(30-2)14-12-18)21(15-17-7-4-3-5-8-17)25-23(29)19-9-6-10-19/h3-5,7-8,11-14,19,21H,6,9-10,15-16H2,1-2H3,(H,25,29)
• InChIKey: WGRPAGIUEGMYQX-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]cyclobutanecarboxamide
• IUPAC传统名: N-[1-(5-{[(4-methoxyphenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]cyclobutanecarboxamide
• 别名: N-(1-{5-[(4-methoxybenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.722407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3607035
• LogD (pH = 7.4): 4.360726
• Log P: 4.3607283
• 摩尔折射率: 125.8402 cm^3
• 极化性: 48.009277 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: 2.4
• LOG S: -6.49
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8