1-ethyl-N-methyl-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 769000
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)nn(cc1)CC
• Canonical SMILES: CCCCC(N(C(=O)c1ccn(n1)CC)C)c1cccnc1
• InChI: InChI=1S/C17H24N4O/c1-4-6-9-16(14-8-7-11-18-13-14)20(3)17(22)15-10-12-21(5-2)19-15/h7-8,10-13,16H,4-6,9H2,1-3H3
• InChIKey: YNSZCKDJTNZSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[1-(pyridin-3-yl)pentyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-N-[1-(pyridin-3-yl)pentyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-methyl-N-(1-pyridin-3-ylpentyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7081945
• LogD (pH = 7.4): 2.7758389
• Log P: 2.776792
• 摩尔折射率: 98.8103 cm^3
• 极化性: 33.320755 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -0.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7