N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethyl-1,3-thiazol-4-yl)-N-methylacetamide

• ChemBase编号: 466426
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(nc(sc1C)C)CC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Cc1nc(sc1C)C
• InChI: InChI=1S/C16H24N4OS/c1-10-13(17-11(2)22-10)8-15(21)20(6)9-12-7-14(19-18-12)16(3,4)5/h7H,8-9H2,1-6H3,(H,18,19)
• InChIKey: GUFLNHVIHRJHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethyl-1,3-thiazol-4-yl)-N-methylacetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-(dimethyl-1,3-thiazol-4-yl)-N-methylacetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.413523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9388242
• LogD (pH = 7.4): 2.9444647
• Log P: 2.9445372
• 摩尔折射率: 89.786 cm^3
• 极化性: 33.89742 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5