N-ethyl-3-(1-methyl-1H-pyrazol-5-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 791421
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(nccc1CCC(=O)N(Cc1ccncc1)CC)C
• Canonical SMILES: CCN(C(=O)CCc1ccnn1C)Cc1ccncc1
• InChI: InChI=1S/C15H20N4O/c1-3-19(12-13-6-9-16-10-7-13)15(20)5-4-14-8-11-17-18(14)2/h6-11H,3-5,12H2,1-2H3
• InChIKey: WSDWUBUAHUPBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(1-methyl-1H-pyrazol-5-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-(2-methylpyrazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-ethyl-3-(1-methyl-1H-pyrazol-5-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6418115
• LogD (pH = 7.4): 0.7499135
• Log P: 0.75153464
• 摩尔折射率: 89.7214 cm^3
• 极化性: 29.844593 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: 0.24
• LOG S: -1.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6