N-{2-[1-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 387067
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: n1(c(nc(n1)CC(C)C)CCNC(=O)C)c1c(cc(cc1)Cl)C
• Canonical SMILES: CC(Cc1nn(c(n1)CCNC(=O)C)c1ccc(cc1C)Cl)C
• InChI: InChI=1S/C17H23ClN4O/c1-11(2)9-16-20-17(7-8-19-13(4)23)22(21-16)15-6-5-14(18)10-12(15)3/h5-6,10-11H,7-9H2,1-4H3,(H,19,23)
• InChIKey: WOSGMXQJLUUSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[2-(4-chloro-2-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: N-{2-[1-(4-chloro-2-methylphenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.047941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6444776
• LogD (pH = 7.4): 3.6445038
• Log P: 3.644504
• 摩尔折射率: 93.7843 cm^3
• 极化性: 36.00119 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6