2-(3-hydroxyphenyl)-2-[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 493000
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: N(C(c1cc(O)ccc1)C(=O)O)(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(c1cccc(c1)O)C(=O)O)Cc1n[nH]cc1
• InChI: InChI=1S/C13H15N3O3/c1-16(8-10-5-6-14-15-10)12(13(18)19)9-3-2-4-11(17)7-9/h2-7,12,17H,8H2,1H3,(H,14,15)(H,18,19)
• InChIKey: KWNFVOXMRVZFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-2-[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: (3-hydroxyphenyl)[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid
• 别名: (3-hydroxyphenyl)[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.557639
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7228504
• LogD (pH = 7.4): -1.8972232
• Log P: -0.5071522
• 摩尔折射率: 70.1893 cm^3
• 极化性: 26.756588 Å^3
• 极化表面积: 89.45 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: 3
• Log P: 1.31
• LOG S: -3.71
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 5