N-[(5-ethylpyridin-2-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 841895
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C17H24N4O/c1-5-9-21-13(3)16(11-19-21)17(22)20(4)12-15-8-7-14(6-2)10-18-15/h7-8,10-11H,5-6,9,12H2,1-4H3
• InChIKey: JBCDBEAMXXJQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2753758
• LogD (pH = 7.4): 2.323599
• Log P: 2.3242526
• 摩尔折射率: 99.8312 cm^3
• 极化性: 33.16238 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: 1.6
• LOG S: -1.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6