methyl 1,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

• ChemBase编号: 271673
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: N1=C(CC(N1c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1=NN(C(C1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H16N2O2/c1-21-17(20)15-12-16(13-8-4-2-5-9-13)19(18-15)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
• InChIKey: LUYJYTHMADPNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1,5-diphenyl-4,5-dihydropyrazole-3-carboxylate
• 别名: methyl 1,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD10660990
• PubChem SID: 164327583
• PubChem CID: 42951027

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3294625
• LogD (pH = 7.4): 4.329464
• Log P: 4.329464
• 摩尔折射率: 90.7249 cm^3
• 极化性: 31.020752 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 125 - 127°C
• 疏水性(logP): 2.977

产品相关信息

• 纯度: 95%