2-[(2-methoxyethyl)(methyl)amino]-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase编号: 585797
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c(n2nccc2)cc(cc1)C)C(C(=O)O)N(CCOC)C
• Canonical SMILES: COCCN(C(c1ccc(cc1n1cccn1)C)C(=O)O)C
• InChI: InChI=1S/C16H21N3O3/c1-12-5-6-13(14(11-12)19-8-4-7-17-19)15(16(20)21)18(2)9-10-22-3/h4-8,11,15H,9-10H2,1-3H3,(H,20,21)
• InChIKey: XQIUYHUZUUFTHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.001632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5726273
• LogD (pH = 7.4): -0.57705486
• Log P: -0.5726712
• 摩尔折射率: 84.877 cm^3
• 极化性: 32.943527 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.68
• LOG S: -4.92
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7