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

• ChemBase编号: 535960
• 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)c1cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)c1cnn(c1)CC(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C18H17N7O2S/c1-27-18-7-15(19-12-20-18)13-8-22-24(9-13)11-17(26)23-16-4-5-21-25(16)10-14-3-2-6-28-14/h2-9,12H,10-11H2,1H3,(H,23,26)
• InChIKey: AXYNSKQSVLWCDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(6-methoxypyrimidin-4-yl)pyrazol-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(6-methoxypyrimidin-4-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): 2.0140655
• LogD (pH = 7.4): 2.014245
• Log P: 2.0142481
• 摩尔折射率: 127.1877 cm^3
• 极化性: 40.14743 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: 1.95
• LOG S: -3.74
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7