4-{[methyl(oxan-4-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 755269
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(c(c[nH]n1)CN(CC1CCOCC1)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C12H19N3O3/c1-15(7-9-2-4-18-5-3-9)8-10-6-13-14-11(10)12(16)17/h6,9H,2-5,7-8H2,1H3,(H,13,14)(H,16,17)
• InChIKey: HTSXAXKLDFGYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(oxan-4-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[methyl(oxan-4-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8909116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0475323
• LogD (pH = 7.4): -2.05555
• Log P: -2.0471752
• 摩尔折射率: 68.4658 cm^3
• 极化性: 25.74382 Å^3
• 极化表面积: 78.45 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: 2
• Log P: -0.01
• LOG S: -1.04
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5