5-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-2-methoxybenzoic acid

• ChemBase编号: 602216
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1cc(n[nH]1)C(C)(C)C)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H25N3O3/c1-18(2,3)16-9-13(19-20-16)11-21(4)10-12-6-7-15(24-5)14(8-12)17(22)23/h6-9H,10-11H2,1-5H3,(H,19,20)(H,22,23)
• InChIKey: ZKZXVSSGEYXEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-2-methoxybenzoic acid
• IUPAC传统名: 5-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}methyl)-2-methoxybenzoic acid
• 别名: 5-{[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3098054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6031304
• LogD (pH = 7.4): 0.34599334
• Log P: 0.60164374
• 摩尔折射率: 94.7915 cm^3
• 极化性: 35.906662 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.1
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7