methyl (2R)-2-(4-hydroxyphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-ylformamido}acetate

• ChemBase编号: 401944
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N[C@@H](C(=O)OC)c2ccc(cc2)O)c2n(nc1)CCCC2
• Canonical SMILES: COC(=O)[C@@H](c1ccc(cc1)O)NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C17H19N3O4/c1-24-17(23)15(11-5-7-12(21)8-6-11)19-16(22)13-10-18-20-9-3-2-4-14(13)20/h5-8,10,15,21H,2-4,9H2,1H3,(H,19,22)/t15-/m1/s1
• InChIKey: YZRPFQNPWCQDCN-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-(4-hydroxyphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-ylformamido}acetate
• IUPAC传统名: methyl (2R)-2-(4-hydroxyphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-ylformamido}acetate
• 别名: methyl (2R)-(4-hydroxyphenyl)[(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 9.476062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4251993
• LogD (pH = 7.4): 1.4216739
• Log P: 1.4252832
• 摩尔折射率: 98.6721 cm^3
• 极化性: 32.99764 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.57
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5