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

• ChemBase编号: 780987
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(nc(sc1)C)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1csc(n1)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C12H16N4OS/c1-7(4-10-5-8(2)15-16-10)13-12(17)11-6-18-9(3)14-11/h5-7H,4H2,1-3H3,(H,13,17)(H,15,16)
• InChIKey: IKKRNMALABGTEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.524841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.770505
• LogD (pH = 7.4): 0.7718164
• Log P: 0.7718332
• 摩尔折射率: 71.3634 cm^3
• 极化性: 26.448645 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.82
• LOG S: -2.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4