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

• ChemBase编号: 452809
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1([nH]nc(c1)CN(C(c1c(C)cccc1)C(=O)O)C)C1CC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C17H21N3O2/c1-11-5-3-4-6-14(11)16(17(21)22)20(2)10-13-9-15(19-18-13)12-7-8-12/h3-6,9,12,16H,7-8,10H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: BYGZZUIIUDGNJZ-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-(2-methylphenyl)acetic acid
• IUPAC传统名: {[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}(2-methylphenyl)acetic acid
• 别名: [[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino](2-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0329714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75878316
• LogD (pH = 7.4): -0.22137849
• Log P: 0.80695385
• 摩尔折射率: 85.5927 cm^3
• 极化性: 32.607216 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -6.49
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6