2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(4-hydroxyphenyl)acetic acid

• ChemBase编号: 679729
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1([nH]nc(c1)CN(C(C(=O)O)c1ccc(cc1)O)C)C1CC1
• Canonical SMILES: CN(C(c1ccc(cc1)O)C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H19N3O3/c1-19(9-12-8-14(18-17-12)10-2-3-10)15(16(21)22)11-4-6-13(20)7-5-11/h4-8,10,15,20H,2-3,9H2,1H3,(H,17,18)(H,21,22)
• InChIKey: ULADVMGXGHJYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(4-hydroxyphenyl)acetic acid
• IUPAC传统名: {[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}(4-hydroxyphenyl)acetic acid
• 别名: [[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino](4-hydroxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7196782
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17291881
• LogD (pH = 7.4): -1.2122061
• Log P: -0.07233692
• 摩尔折射率: 82.5324 cm^3
• 极化性: 31.464437 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: 2.36
• LOG S: -4.9
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6