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

• ChemBase编号: 615365
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)C)NC(=O)Cn1ncc(c2nccs2)c1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccc(cc1)C)C)Cn1ncc(c1)c1nccs1
• InChI: InChI=1S/C19H18N6OS/c1-13-3-5-16(6-4-13)25-17(9-14(2)23-25)22-18(26)12-24-11-15(10-21-24)19-20-7-8-27-19/h3-11H,12H2,1-2H3,(H,22,26)
• InChIKey: PSIPZXHLXKGOPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.752713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8163607
• LogD (pH = 7.4): 2.816847
• Log P: 2.8168552
• 摩尔折射率: 126.881 cm^3
• 极化性: 40.275196 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.78
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5