2-cyclopentyl-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

• ChemBase编号: 542313
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nnc1CCNC(=O)CC1CCCC1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)CC1CCCC1
• InChI: InChI=1S/C19H26N4O2S/c1-25-16-9-7-15(8-10-16)23-17(21-22-19(23)26-2)11-12-20-18(24)13-14-5-3-4-6-14/h7-10,14H,3-6,11-13H2,1-2H3,(H,20,24)
• InChIKey: UNTAZLLUAVOAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-cyclopentyl-N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.3392935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.043055
• LogD (pH = 7.4): 3.0430834
• Log P: 3.043084
• 摩尔折射率: 116.0379 cm^3
• 极化性: 41.012905 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6