2-[4-(6-methoxypyridazin-3-yl)-1H-pyrazol-1-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 586673
• 分子式: C18H17N7O2S
• 平均质量: 395.43828
• 单一同位素质量: 395.11644382
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)Cn1ncc(c1)c1nnc(cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1cnn(c1)CC(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C18H17N7O2S/c1-27-18-5-4-15(22-23-18)13-9-20-24(10-13)12-17(26)21-16-6-7-19-25(16)11-14-3-2-8-28-14/h2-10H,11-12H2,1H3,(H,21,26)
• InChIKey: PFFCGHJOUUNYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxypyridazin-3-yl)-1H-pyrazol-1-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(6-methoxypyridazin-3-yl)pyrazol-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(6-methoxypyridazin-3-yl)-1H-pyrazol-1-yl]-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.017715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7402202
• LogD (pH = 7.4): 1.740314
• Log P: 1.7403162
• 摩尔折射率: 128.2298 cm^3
• 极化性: 40.15482 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.18
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7