3-amino-N-ethyl-N-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 513692
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(nc(n[nH]1)N)C(=O)N(Cc1cc(OC)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(n1)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C13H17N5O2/c1-3-18(12(19)11-15-13(14)17-16-11)8-9-5-4-6-10(7-9)20-2/h4-7H,3,8H2,1-2H3,(H3,14,15,16,17)
• InChIKey: RDMKKICYRSRJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-ethyl-N-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-amino-N-ethyl-N-[(3-methoxyphenyl)methyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-amino-N-ethyl-N-(3-methoxybenzyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.8318186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0379448
• LogD (pH = 7.4): 0.907113
• Log P: 1.0399173
• 摩尔折射率: 77.7393 cm^3
• 极化性: 27.908373 Å^3
• 极化表面积: 97.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.75
• 极化表面积: 97.13 Å^2