4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 615418
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1(c(c[nH]n1)CN(Cc1oc(cc1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)Cc1ccc(o1)C
• InChI: InChI=1S/C12H15N3O3/c1-8-3-4-10(18-8)7-15(2)6-9-5-13-14-11(9)12(16)17/h3-5H,6-7H2,1-2H3,(H,13,14)(H,16,17)
• InChIKey: LLSJQHOWRXGEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.904188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4780377
• LogD (pH = 7.4): -1.6944938
• Log P: -1.4772067
• 摩尔折射率: 67.3255 cm^3
• 极化性: 24.800604 Å^3
• 极化表面积: 82.36 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: 1.04
• LOG S: -1.91
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5