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

• ChemBase编号: 640119
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(nc(nc1CCc1nccnc1)CC(=O)N)Cc1c(C)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1cnccn1)Cc1ccccc1C
• InChI: InChI=1S/C18H20N6O/c1-13-4-2-3-5-14(13)12-24-18(22-17(23-24)10-16(19)25)7-6-15-11-20-8-9-21-15/h2-5,8-9,11H,6-7,10,12H2,1H3,(H2,19,25)
• InChIKey: AMRCSEYHJMGOSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.48466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3476214
• LogD (pH = 7.4): 1.3478242
• Log P: 1.3478268
• 摩尔折射率: 105.606 cm^3
• 极化性: 35.598976 Å^3
• 极化表面积: 99.58 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.19
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 7