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

• ChemBase编号: 513801
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(C(=O)N(C(c2ncccc2)CC)C)n(ncc1)CC
• Canonical SMILES: CCC(N(C(=O)c1ccnn1CC)C)c1ccccn1
• InChI: InChI=1S/C15H20N4O/c1-4-13(12-8-6-7-10-16-12)18(3)15(20)14-9-11-17-19(14)5-2/h6-11,13H,4-5H2,1-3H3
• InChIKey: KUYGKZKFRVWIKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6411709
• LogD (pH = 7.4): 1.6552835
• Log P: 1.6554666
• 摩尔折射率: 89.4107 cm^3
• 极化性: 29.638014 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.12
• LOG S: -1.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5