2-hydroxy-5-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)benzoic acid

• ChemBase编号: 733527
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1cn(nc1)C)CC(C)C)O
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C17H23N3O3/c1-12(2)8-20(11-14-7-18-19(3)9-14)10-13-4-5-16(21)15(6-13)17(22)23/h4-7,9,12,21H,8,10-11H2,1-3H3,(H,22,23)
• InChIKey: UAQGVIKQZUOTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}benzoic acid
• 别名: 2-hydroxy-5-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.378492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58418924
• LogD (pH = 7.4): 0.5657077
• Log P: 0.5838444
• 摩尔折射率: 101.098 cm^3
• 极化性: 33.996937 Å^3
• 极化表面积: 78.59 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: 3.36
• LOG S: -3.81
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7