N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 632432
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(Nc1c(cc(NC(=O)CCCn2ncnc2)cc1)C)C(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)NC(=O)C(C)(C)C)CCCn1cncn1
• InChI: InChI=1S/C18H25N5O2/c1-13-10-14(7-8-15(13)22-17(25)18(2,3)4)21-16(24)6-5-9-23-12-19-11-20-23/h7-8,10-12H,5-6,9H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: DKEUJVLLTXNDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.967284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7029684
• LogD (pH = 7.4): 2.7032104
• Log P: 2.7032135
• 摩尔折射率: 111.5584 cm^3
• 极化性: 36.591618 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.83
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7