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

• ChemBase编号: 660191
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C14H20N4OS/c1-9-15-11(8-20-9)13(19)18(5)7-10-6-12(17-16-10)14(2,3)4/h6,8H,7H2,1-5H3,(H,16,17)
• InChIKey: QHLDNEYODLFIFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3179457
• LogD (pH = 7.4): 2.3185039
• Log P: 2.318511
• 摩尔折射率: 80.6783 cm^3
• 极化性: 30.110147 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.95
• LOG S: -2.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4