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

• ChemBase编号: 668471
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c(CNC(=O)Cn2nccc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cn1cccn1)CC
• InChI: InChI=1S/C15H21N5O/c1-3-19(4-2)15-13(7-5-8-16-15)11-17-14(21)12-20-10-6-9-18-20/h5-10H,3-4,11-12H2,1-2H3,(H,17,21)
• InChIKey: GAHNPUMLNBBNJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51677495
• LogD (pH = 7.4): 1.1940205
• Log P: 1.2187406
• 摩尔折射率: 94.4599 cm^3
• 极化性: 31.069368 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4