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

• ChemBase编号: 405249
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(ncn[nH]1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1ncn[nH]1)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C15H18N6O/c1-3-21(15(22)14-16-9-17-20-14)7-6-13-18-11-5-4-10(2)8-12(11)19-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,19)(H,16,17,20)
• InChIKey: BAGJTEJFBXCYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.3184495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9349309
• LogD (pH = 7.4): 0.34048435
• Log P: 1.0395703
• 摩尔折射率: 84.6078 cm^3
• 极化性: 32.137093 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.17
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5