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

• ChemBase编号: 825963
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(c2n(C(c3nc(sc3)C)C)ccn2)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: Cc1scc(n1)C(n1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C20H21N5OS/c1-13(17-12-27-15(3)22-17)24-11-10-21-19(24)18-14(2)23(4)25(20(18)26)16-8-6-5-7-9-16/h5-13H,1-4H3
• InChIKey: AFJZYVJWMJYKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazol-2-yl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}-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): 2.5235248
• LogD (pH = 7.4): 2.5263414
• Log P: 2.5263774
• 摩尔折射率: 106.431 cm^3
• 极化性: 40.106518 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 4