2-(dimethyl-1,3-thiazol-4-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 606630
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)Cc1nc(sc1C)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cc1nc(sc1C)C)C)CC
• InChI: InChI=1S/C16H24N4OS/c1-6-13(7-2)20-15(8-10(3)19-20)18-16(21)9-14-11(4)22-12(5)17-14/h8,13H,6-7,9H2,1-5H3,(H,18,21)
• InChIKey: ZNUMEWDJRXTBON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.361705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3200655
• LogD (pH = 7.4): 3.3257403
• Log P: 3.3258138
• 摩尔折射率: 100.9399 cm^3
• 极化性: 33.81286 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.02
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6