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

• ChemBase编号: 422490
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(nccc1)c1ccc(CN(C(c2cc(CO)ccc2)C(=O)O)C)cc1
• Canonical SMILES: OCc1cccc(c1)C(N(Cc1ccc(cc1)n1cccn1)C)C(=O)O
• InChI: InChI=1S/C20H21N3O3/c1-22(19(20(25)26)17-5-2-4-16(12-17)14-24)13-15-6-8-18(9-7-15)23-11-3-10-21-23/h2-12,19,24H,13-14H2,1H3,(H,25,26)
• InChIKey: XOLJXBVJCRZQKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0580667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08197492
• LogD (pH = 7.4): -0.087420784
• Log P: -0.082071856
• 摩尔折射率: 100.2208 cm^3
• 极化性: 38.847984 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -6.1
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7