3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase编号: 355187
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CCn1c(ncc1)CC)C
• Canonical SMILES: CCc1nccn1CCC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C13H20N6O/c1-4-11-14-6-8-19(11)7-5-12(20)15-9(2)13-16-10(3)17-18-13/h6,8-9H,4-5,7H2,1-3H3,(H,15,20)(H,16,17,18)
• InChIKey: OOTKCMJNBJLKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.033765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4172456
• LogD (pH = 7.4): 0.44977432
• Log P: 0.5616785
• 摩尔折射率: 76.3994 cm^3
• 极化性: 28.479889 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -1.88
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6