2-[4-(hydroxymethyl)phenyl]-2-[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 316598
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: N(C(C(=O)O)c1ccc(cc1)CO)(Cc1n[nH]cc1)C
• Canonical SMILES: OCc1ccc(cc1)C(N(Cc1n[nH]cc1)C)C(=O)O
• InChI: InChI=1S/C14H17N3O3/c1-17(8-12-6-7-15-16-12)13(14(19)20)11-4-2-10(9-18)3-5-11/h2-7,13,18H,8-9H2,1H3,(H,15,16)(H,19,20)
• InChIKey: FTYIOJOBONJTJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-2-[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: [4-(hydroxymethyl)phenyl][methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid
• 别名: [4-(hydroxymethyl)phenyl][methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.7386074
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2614543
• LogD (pH = 7.4): -2.2659671
• Log P: -1.1808249
• 摩尔折射率: 75.0243 cm^3
• 极化性: 28.600628 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.87
• LOG S: -4.02
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6