N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase编号: 686722
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1c(n[nH]c1)SCC(=O)N(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CSc1n[nH]cn1)C1CC1
• InChI: InChI=1S/C15H18N4O2S/c1-21-13-5-3-2-4-11(13)8-19(12-6-7-12)14(20)9-22-15-16-10-17-18-15/h2-5,10,12H,6-9H2,1H3,(H,16,17,18)
• InChIKey: YBOWJHLGNKZRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.061858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7372153
• LogD (pH = 7.4): 1.7281716
• Log P: 1.7373387
• 摩尔折射率: 87.7592 cm^3
• 极化性: 32.993385 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.09
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7