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

• ChemBase编号: 782589
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(c(nc(s1)N)C)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: Nc1sc(c(n1)C)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H19N5OS/c1-7-10(8(2)18-17-7)5-4-6-15-12(19)11-9(3)16-13(14)20-11/h4-6H2,1-3H3,(H2,14,16)(H,15,19)(H,17,18)
• InChIKey: WAZFGPMYYIWDBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351913
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.91239303
• LogD (pH = 7.4): 0.9182323
• Log P: 0.91830707
• 摩尔折射率: 81.188 cm^3
• 极化性: 29.357151 Å^3
• 极化表面积: 96.69 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: 3
• Log P: 1.34
• LOG S: -3.72
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5