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

• ChemBase编号: 429462
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(C(=O)O)N(CCn2nccc2)C)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N(CCn1cccn1)C)C(=O)O)C
• InChI: InChI=1S/C16H21N3O3/c1-12-5-6-14(22-3)13(11-12)15(16(20)21)18(2)9-10-19-8-4-7-17-19/h4-8,11,15H,9-10H2,1-3H3,(H,20,21)
• InChIKey: NDRIPKJVNUDLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-methylphenyl)-2-{methyl[2-(1H-pyrazol-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2-methoxy-5-methylphenyl)({methyl[2-(pyrazol-1-yl)ethyl]amino})acetic acid
• 别名: (2-methoxy-5-methylphenyl){methyl[2-(1H-pyrazol-1-yl)ethyl]amino}acetic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -4.09

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 0.9271361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5341518
• LogD (pH = 7.4): -0.5686533
• Log P: -0.5341582
• 摩尔折射率: 94.9274 cm^3
• 极化性: 32.18282 Å^3
• 极化表面积: 67.59 Å^2