N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 646273
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cc1c(C)n[nH]c1C)CC
• InChI: InChI=1S/C17H25N5O/c1-5-22(6-2)17-14(8-7-9-18-17)11-19-16(23)10-15-12(3)20-21-13(15)4/h7-9H,5-6,10-11H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: LLWPZAOAYBSCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.904649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8808257
• LogD (pH = 7.4): 1.5610032
• Log P: 1.5857611
• 摩尔折射率: 94.2081 cm^3
• 极化性: 34.58907 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.63
• LOG S: -2.89
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7