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

• ChemBase编号: 402752
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(c2cscc2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ccc(n1)c1cscc1
• InChI: InChI=1S/C18H16N6OS/c1-13-10-17(24(21-13)16-4-2-3-7-19-16)20-18(25)11-23-8-5-15(22-23)14-6-9-26-12-14/h2-10,12H,11H2,1H3,(H,20,25)
• InChIKey: LWLUSOGSVYRXEW-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-(thiophen-3-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[3-(thiophen-3-yl)pyrazol-1-yl]acetamide
• 别名: N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)-2-[3-(3-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): 2.8098938
• LogD (pH = 7.4): 2.8101676
• Log P: 2.8101735
• 摩尔折射率: 111.5564 cm^3
• 极化性: 38.492607 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: 3.2
• LOG S: -4.59
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5