N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-[4-(6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 650406
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)Cn1ncc(c1)c1cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)c1cnn(c1)CC(=O)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C19H23N7O2/c1-13-7-17(26(24-13)15-5-3-4-6-15)23-18(27)11-25-10-14(9-22-25)16-8-19(28-2)21-12-20-16/h7-10,12,15H,3-6,11H2,1-2H3,(H,23,27)
• InChIKey: JSUOTSLYZNRDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-[4-(6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2-cyclopentyl-5-methylpyrazol-3-yl)-2-[4-(6-methoxypyrimidin-4-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-[4-(6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.021299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8622706
• LogD (pH = 7.4): 1.862956
• Log P: 1.8629658
• 摩尔折射率: 126.6899 cm^3
• 极化性: 40.281006 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.92
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6