5-methyl-2-phenyl-2,5-dihydro-1H-pyrazol-3-yl 2-chloropyridine-3-carboxylate

• ChemBase编号: 79146
• 分子式: C16H14ClN3O2
• 平均质量: 315.75426
• 单一同位素质量: 315.07745438
• SMILES: N1(c2ccccc2)C(=CC(N1)C)OC(=O)c1cccnc1Cl
• Canonical SMILES: CC1NN(C(=C1)OC(=O)c1cccnc1Cl)c1ccccc1
• InChI: InChI=1S/C16H14ClN3O2/c1-11-10-14(20(19-11)12-6-3-2-4-7-12)22-16(21)13-8-5-9-18-15(13)17/h2-11,19H,1H3
• InChIKey: UMVLRAYTBTZXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-2,5-dihydro-1H-pyrazol-3-yl 2-chloropyridine-3-carboxylate
• IUPAC传统名: 5-methyl-2-phenyl-1,5-dihydropyrazol-3-yl 2-chloropyridine-3-carboxylate
• 别名: 5-methyl-2-phenyl-2,5-dihydro-1H-pyrazol-3-yl 2-chloronicotinate

登记号

• MDL号: MFCD01312111
• PubChem SID: 162043909
• PubChem CID: 2774748

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5789673
• LogD (pH = 7.4): 4.0208964
• Log P: 4.0308027
• 摩尔折射率: 116.0051 cm^3
• 极化性: 32.519 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true