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

• ChemBase编号: 564499
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H22N4OS/c1-8(2)15-17-11(5)13(21-15)14(20)16-9(3)6-12-7-10(4)18-19-12/h7-9H,6H2,1-5H3,(H,16,20)(H,18,19)
• InChIKey: XEGCDKHYPHSIPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8919318
• LogD (pH = 7.4): 1.8932971
• Log P: 1.8933146
• 摩尔折射率: 85.3124 cm^3
• 极化性: 31.869871 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.56
• LOG S: -3.61
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5