2-[(3-methoxyphenyl)amino]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]butanamide

• ChemBase编号: 834856
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(cnn1)CCC)CNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCCn1cnnc1CNC(=O)C(Nc1cccc(c1)OC)CC
• InChI: InChI=1S/C17H25N5O2/c1-4-9-22-12-19-21-16(22)11-18-17(23)15(5-2)20-13-7-6-8-14(10-13)24-3/h6-8,10,12,15,20H,4-5,9,11H2,1-3H3,(H,18,23)
• InChIKey: GMWJQTITVYXCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.021745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0958086
• LogD (pH = 7.4): 1.096076
• Log P: 1.0960804
• 摩尔折射率: 95.8163 cm^3
• 极化性: 35.386353 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.51
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 9