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

• ChemBase编号: 758133
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(nccc1)c1ccc(C(N(Cc2ncccc2C)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)n1cccn1)C(=O)O)Cc1ncccc1C
• InChI: InChI=1S/C19H20N4O2/c1-14-5-3-10-20-17(14)13-22(2)18(19(24)25)15-6-8-16(9-7-15)23-12-4-11-21-23/h3-12,18H,13H2,1-2H3,(H,24,25)
• InChIKey: VBDRRECMJSDVNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7624426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50330275
• LogD (pH = 7.4): -0.35139135
• Log P: 0.5361733
• 摩尔折射率: 95.767 cm^3
• 极化性: 37.260235 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.82
• LOG S: -4.83
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6