4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole

• ChemBase编号: 616047
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C17H18N4OS2/c1-11-8-12(2)21(19-11)13-5-6-20(9-13)17(22)14-10-24-16(18-14)15-4-3-7-23-15/h3-4,7-8,10,13H,5-6,9H2,1-2H3
• InChIKey: CDXBGNDTTKYWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-2-(2-thienyl)-1,3-thiazole

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.623745
• LogD (pH = 7.4): 2.626479
• Log P: 2.626514
• 摩尔折射率: 117.0579 cm^3
• 极化性: 36.49892 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.03
• LOG S: -3.55
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3