2-{1-[(4-methylphenyl)methyl]-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 424883
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1ccc(cc1)C)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1Cc1ccc(cc1)C)CC(=O)N)n1cccn1
• InChI: InChI=1S/C18H22N6O/c1-3-15(23-10-4-9-20-23)18-21-17(11-16(19)25)22-24(18)12-14-7-5-13(2)6-8-14/h4-10,15H,3,11-12H2,1-2H3,(H2,19,25)
• InChIKey: HAGICEPCHFXCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-5-[1-(pyrazol-1-yl)propyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-(4-methylbenzyl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.69611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7038705
• LogD (pH = 7.4): 2.7040064
• Log P: 2.704008
• 摩尔折射率: 118.4409 cm^3
• 极化性: 36.113346 Å^3
• 极化表面积: 91.62 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: 1.59
• LOG S: -3.03
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 7