1,5-dimethyl-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 229665
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC1=NCC(S1)C
• Canonical SMILES: CC1CN=C(S1)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C15H18N4OS/c1-10-9-16-15(21-10)17-13-11(2)18(3)19(14(13)20)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17)
• InChIKey: COSVVTJEOMTYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-2-phenylpyrazol-3-one
• 别名: 1,5-Dimethyl-4-(5-methyl-4,5-dihydro-thiazol-2-ylamino)-2-phenyl-1,2-dihydro-pyrazol-3-one

登记号

• MDL号: MFCD03152500
• PubChem SID: 164285575
• PubChem CID: 4463301

理论计算性质

• Acid pKa: 16.07666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7608967
• LogD (pH = 7.4): 1.8336992
• Log P: 1.8347118
• 摩尔折射率: 86.9838 cm^3
• 极化性: 32.48527 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.916

产品相关信息

• 纯度: 95%