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

• ChemBase编号: 763544
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H18N4OS/c1-4-5-12-15-11(7-19-12)13(18)14-6-10-8(2)16-17-9(10)3/h7H,4-6H2,1-3H3,(H,14,18)(H,16,17)
• InChIKey: ZZPPOJMAINWKCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.7171338
• LogD (pH = 7.4): 1.7199271
• Log P: 1.7199631
• 摩尔折射率: 76.5793 cm^3
• 极化性: 28.202074 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
• Acid pKa: 13.442622
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 1.91
• LOG S: -2.85
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2