N-(butan-2-yl)-1-ethyl-3-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 449337
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CC)C)n(nc(c1)C)CC
• Canonical SMILES: CCC(N(C(=O)c1cc(nn1CC)C)Cc1cccnc1)C
• InChI: InChI=1S/C17H24N4O/c1-5-14(4)20(12-15-8-7-9-18-11-15)17(22)16-10-13(3)19-21(16)6-2/h7-11,14H,5-6,12H2,1-4H3
• InChIKey: AMMDFFPVTNPXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-1-ethyl-3-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-methyl-N-(pyridin-3-ylmethyl)-N-(sec-butyl)pyrazole-3-carboxamide
• 别名: N-(sec-butyl)-1-ethyl-3-methyl-N-(pyridin-3-ylmethyl)-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): 1.8376204
• LogD (pH = 7.4): 1.9089729
• Log P: 1.9099836
• 摩尔折射率: 99.1979 cm^3
• 极化性: 33.23862 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6