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

• ChemBase编号: 655781
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(n(nc1C1CC1)Cc1c(C)cccc1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nc(nn1Cc1ccccc1C)C1CC1
• InChI: InChI=1S/C21H22N4O2/c1-14-5-2-3-6-17(14)12-25-21(23-20(24-25)15-9-10-15)16-7-4-8-18(11-16)27-13-19(22)26/h2-8,11,15H,9-10,12-13H2,1H3,(H2,22,26)
• InChIKey: GHSHEELEKWTAFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7134829
• LogD (pH = 7.4): 3.713526
• Log P: 3.7135265
• 摩尔折射率: 125.2845 cm^3
• 极化性: 39.921932 Å^3
• 极化表面积: 83.03 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: 2.84
• LOG S: -4.27
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7