4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 667440
• 分子式: C10H13N5O2
• 平均质量: 235.24252
• 单一同位素质量: 235.10692468
• SMILES: c1(c(c[nH]n1)CN(Cc1ncc[nH]1)C)C(=O)O
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C10H13N5O2/c1-15(6-8-11-2-3-12-8)5-7-4-13-14-9(7)10(16)17/h2-4H,5-6H2,1H3,(H,11,12)(H,13,14)(H,16,17)
• InChIKey: YRARFEAJSKHVDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8887143
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7003607
• LogD (pH = 7.4): -2.5358438
• Log P: -1.7310987
• 摩尔折射率: 62.0667 cm^3
• 极化性: 22.998777 Å^3
• 极化表面积: 97.9 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: 3
• Log P: -0.72
• LOG S: -1.61
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5