N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[3-(4-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 725226
• 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)c1ncccc1)NC(=O)Cn1nc(c2scc(c2)C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ccc(n1)c1scc(c1)C
• InChI: InChI=1S/C19H18N6OS/c1-13-9-16(27-12-13)15-6-8-24(23-15)11-19(26)21-18-10-14(2)22-25(18)17-5-3-4-7-20-17/h3-10,12H,11H2,1-2H3,(H,21,26)
• InChIKey: GCEIUQIOQKRRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[3-(4-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[3-(4-methylthiophen-2-yl)pyrazol-1-yl]acetamide
• 别名: N-[3-methyl-1-(2-pyridinyl)-1H-pyrazol-5-yl]-2-[3-(4-methyl-2-thienyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.629836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3200665
• LogD (pH = 7.4): 3.3202956
• Log P: 3.320301
• 摩尔折射率: 116.3817 cm^3
• 极化性: 40.25701 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: 3.91
• LOG S: -5.29
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5