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

• ChemBase编号: 624873
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: c1(c(c[nH]n1)CN(CC1OCCOC1)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)CC1COCCO1
• InChI: InChI=1S/C11H17N3O4/c1-14(6-9-7-17-2-3-18-9)5-8-4-12-13-10(8)11(15)16/h4,9H,2-3,5-7H2,1H3,(H,12,13)(H,15,16)
• InChIKey: LXCOHOFMDLPGFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8991647
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6710067
• LogD (pH = 7.4): -2.815949
• Log P: -2.67132
• 摩尔折射率: 64.9605 cm^3
• 极化性: 24.65569 Å^3
• 极化表面积: 87.68 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: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -0.47
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5