6-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 612524
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c(n(nc1)C)C)CN(Cc1nc(C(=O)O)ccc1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C14H18N4O2/c1-10-11(7-15-18(10)3)8-17(2)9-12-5-4-6-13(16-12)14(19)20/h4-7H,8-9H2,1-3H3,(H,19,20)
• InChIKey: DRIMLRQDAXJISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)pyridine-2-carboxylic acid
• 别名: 6-{[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4134722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3886541
• LogD (pH = 7.4): -2.002102
• Log P: -1.3759018
• 摩尔折射率: 87.4715 cm^3
• 极化性: 28.747406 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.15
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5