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

• ChemBase编号: 635808
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCc2ccccc2)nnc1CNC(=O)C1CCC1
• InChI: InChI=1S/C23H26N4O2S/c1-29-20-12-6-11-19(15-20)27-21(16-24-22(28)18-9-5-10-18)25-26-23(27)30-14-13-17-7-3-2-4-8-17/h2-4,6-8,11-12,15,18H,5,9-10,13-14,16H2,1H3,(H,24,28)
• InChIKey: QGRAYWGGTVBPOM-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}cyclobutanecarboxamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• 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
• Acid pKa: 13.227826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0822425
• LogD (pH = 7.4): 4.0822563
• Log P: 4.0822573
• 摩尔折射率: 131.5792 cm^3
• 极化性: 46.85241 Å^3

Provided by Chembridge

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.14