2-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-methylformamido}-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 676952
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(C(=O)N(C(C(=O)O)c2cnccc2)C)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(C(c1cccnc1)C(=O)O)C
• InChI: InChI=1S/C19H18N4O4/c1-22(17(19(25)26)13-6-5-9-20-10-13)18(24)14-11-21-23(12-14)15-7-3-4-8-16(15)27-2/h3-12,17H,1-2H3,(H,25,26)
• InChIKey: XDEJKASTINJTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-methylformamido}-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: {1-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-methylformamido}(pyridin-3-yl)acetic acid
• 别名: [{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}(methyl)amino](3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8919427
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4919755
• LogD (pH = 7.4): -1.9172041
• Log P: 0.2232269
• 摩尔折射率: 98.0403 cm^3
• 极化性: 37.51868 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.63
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6