4-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 699513
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(ccn1)CCc1nc(c(s1)C)C
• Canonical SMILES: Cc1sc(nc1C)CCn1ccnc1c1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C21H23N5OS/c1-14-16(3)28-18(23-14)10-12-25-13-11-22-20(25)19-15(2)24(4)26(21(19)27)17-8-6-5-7-9-17/h5-9,11,13H,10,12H2,1-4H3
• InChIKey: ANZCPJAGMNFNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]imidazol-2-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8308907
• LogD (pH = 7.4): 2.840365
• Log P: 2.8404865
• 摩尔折射率: 111.6928 cm^3
• 极化性: 41.789257 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.21
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 5