4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 357313
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: c1(c(n[nH]c1)C(=O)O)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C11H17N3O4/c1-2-14(8-5-18-6-9(8)15)4-7-3-12-13-10(7)11(16)17/h3,8-9,15H,2,4-6H2,1H3,(H,12,13)(H,16,17)/t8-,9-/m0/s1
• InChIKey: OIZVIWKVACQXCB-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8881247
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8973353
• LogD (pH = 7.4): -3.0477118
• Log P: -2.897522
• 摩尔折射率: 64.6281 cm^3
• 极化性: 24.587608 Å^3
• 极化表面积: 98.68 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: 3
• Log P: -0.71
• LOG S: -0.46
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 5