N-[4-({[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 555366
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(nnc1)CCNC(=O)Cc1ccc(NC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCc1nncn1C
• InChI: InChI=1S/C17H23N5O2/c1-3-4-16(23)20-14-7-5-13(6-8-14)11-17(24)18-10-9-15-21-19-12-22(15)2/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,24)(H,20,23)
• InChIKey: DQOFZZVDHUMVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.146108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58977836
• LogD (pH = 7.4): 0.5899469
• Log P: 0.58994913
• 摩尔折射率: 94.8821 cm^3
• 极化性: 34.76853 Å^3
• 极化表面积: 88.91 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: 2
• Log P: -0.74
• LOG S: -2.28
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8