N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 838425
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C15H23N5O2/c1-10(2)11-8-14(20(4)18-11)15(21)17-12(9-22-5)13-6-7-16-19(13)3/h6-8,10,12H,9H2,1-5H3,(H,17,21)
• InChIKey: QJHKDJYXYLCWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-methylpyrazole-3-carboxamide
• 别名: 3-isopropyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.47849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8552653
• LogD (pH = 7.4): 0.85543925
• Log P: 0.8554415
• 摩尔折射率: 106.7141 cm^3
• 极化性: 31.596687 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.83
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6