4-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}benzoic acid

• ChemBase编号: 328085
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1ccc(C(=O)O)cc1)C
• Canonical SMILES: CC(n1cnnc1CN(Cc1ccc(cc1)C(=O)O)C)C
• InChI: InChI=1S/C15H20N4O2/c1-11(2)19-10-16-17-14(19)9-18(3)8-12-4-6-13(7-5-12)15(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)
• InChIKey: OIVHZCXFTZJKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}benzoic acid
• IUPAC传统名: 4-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)benzoic acid
• 别名: 4-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6791263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9663266
• LogD (pH = 7.4): -1.776772
• Log P: -0.9478256
• 摩尔折射率: 83.0316 cm^3
• 极化性: 30.67842 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.03
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6