2-(6-methoxypyridin-3-yl)-2-[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]acetic acid

• ChemBase编号: 569449
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(nccc1)c1c(CN(C(C(=O)O)c2cnc(cc2)OC)C)cccc1
• Canonical SMILES: COc1ccc(cn1)C(N(Cc1ccccc1n1cccn1)C)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-22(18(19(24)25)14-8-9-17(26-2)20-12-14)13-15-6-3-4-7-16(15)23-11-5-10-21-23/h3-12,18H,13H2,1-2H3,(H,24,25)
• InChIKey: ILADZASZKVKWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxypyridin-3-yl)-2-[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]acetic acid
• IUPAC传统名: (6-methoxypyridin-3-yl)[methyl({[2-(pyrazol-1-yl)phenyl]methyl})amino]acetic acid
• 别名: (6-methoxypyridin-3-yl){methyl[2-(1H-pyrazol-1-yl)benzyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 0.23026697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09507483
• LogD (pH = 7.4): -0.111838415
• Log P: -0.095144756
• 摩尔折射率: 98.0247 cm^3
• 极化性: 38.017277 Å^3
• 极化表面积: 80.48 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.36
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7