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

• ChemBase编号: 742321
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H24N4OS/c1-10(2)16-18-13(5)15(23-16)17(22)20-7-6-14(9-20)21-12(4)8-11(3)19-21/h8,10,14H,6-7,9H2,1-5H3
• InChIKey: MKQXKZIGMQFAOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0663178
• LogD (pH = 7.4): 2.069106
• Log P: 2.0691419
• 摩尔折射率: 103.4561 cm^3
• 极化性: 34.7444 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3