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

• ChemBase编号: 537046
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1nc(c2c(ncs2)C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)Cn1ccc(n1)c1scnc1C
• InChI: InChI=1S/C19H18N6OS/c1-13-19(27-12-20-13)15-8-9-25(23-15)11-18(26)21-17-10-16(22-24(17)2)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,21,26)
• InChIKey: ZEWXFXUFXIMSCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.6835594
• Log P: 2.6835625
• 摩尔折射率: 126.5924 cm^3
• 极化性: 41.628307 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
• Acid pKa: 12.994896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.683396

Provided by Chembridge

• Log P: 2.87
• LOG S: -4.41
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1