(2E)-4-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}pent-2-enamide

• ChemBase编号: 364646
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)/C=C/C(C)C)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)/C=C/C(C)C
• InChI: InChI=1S/C17H22N4O/c1-12(2)8-9-17(22)20-13(3)15-11-19-21(14(15)4)16-7-5-6-10-18-16/h5-13H,1-4H3,(H,20,22)/b9-8+
• InChIKey: NHNUZLWFQQJIMX-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-4-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}pent-2-enamide
• IUPAC传统名: (2E)-4-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}pent-2-enamide
• 别名: (2E)-4-methyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-pentenamide

理论计算性质

JChem

• Acid pKa: 15.42656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8709888
• LogD (pH = 7.4): 2.871115
• Log P: 2.8711166
• 摩尔折射率: 89.5328 cm^3
• 极化性: 33.2955 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.29
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4