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

• ChemBase编号: 461052
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC(Oc1cccnc1)C)C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)8-14-9-16(21(4)20-14)17(22)19-10-13(3)23-15-6-5-7-18-11-15/h5-7,9,11-13H,8,10H2,1-4H3,(H,19,22)
• InChIKey: PFVYJRGKUGZALT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7339599
• LogD (pH = 7.4): 1.8009269
• Log P: 1.8018694
• 摩尔折射率: 99.9961 cm^3
• 极化性: 33.930126 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: 2.58
• LOG S: -3.71
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7