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

• ChemBase编号: 354383
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(cnn1)CC)CN(C(=O)c1ccc(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)N(Cc1nncn1CC)C
• InChI: InChI=1S/C18H25N5O2/c1-4-6-7-17(24)20-15-10-8-14(9-11-15)18(25)22(3)12-16-21-19-13-23(16)5-2/h8-11,13H,4-7,12H2,1-3H3,(H,20,24)
• InChIKey: REQLQAHUYVZTGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-pentanamidobenzamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-pentanamidobenzamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(pentanoylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.602245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3977052
• LogD (pH = 7.4): 1.3978219
• Log P: 1.3978237
• 摩尔折射率: 100.3776 cm^3
• 极化性: 36.39232 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.58
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8