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

• ChemBase编号: 411025
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1nc(c(c1)C)c1sccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1cc(c(n1)c1cccs1)C
• InChI: InChI=1S/C19H18N6OS/c1-13-11-25(23-19(13)16-7-5-9-27-16)12-18(26)21-17-10-15(22-24(17)2)14-6-3-4-8-20-14/h3-11H,12H2,1-2H3,(H,21,26)
• InChIKey: GLQLLARVBAUHPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3553936
• LogD (pH = 7.4): 3.3554392
• Log P: 3.3554409
• 摩尔折射率: 126.4106 cm^3
• 极化性: 41.621746 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: 2.95
• LOG S: -4.48
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5