1-methyl-3-(propan-2-yl)-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 818306
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCCOc1cccnc1
• InChI: InChI=1S/C16H22N4O2/c1-12(2)14-10-15(20(3)19-14)16(21)18-8-5-9-22-13-6-4-7-17-11-13/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,18,21)
• InChIKey: CLZBTQUPFQSDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[3-(pyridin-3-yloxy)propyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[3-(3-pyridinyloxy)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.432852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1867177
• LogD (pH = 7.4): 1.2556791
• Log P: 1.2566526
• 摩尔折射率: 95.8676 cm^3
• 极化性: 32.092594 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.47
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7