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

• ChemBase编号: 462204
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(C(C(=O)NCc2c(nccc2)N(CC)CC)C)nccc1
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C(n1cccn1)C)CC
• InChI: InChI=1S/C16H23N5O/c1-4-20(5-2)15-14(8-6-9-17-15)12-18-16(22)13(3)21-11-7-10-19-21/h6-11,13H,4-5,12H2,1-3H3,(H,18,22)
• InChIKey: HSRKPOUGSJFDSK-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)propanamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(pyrazol-1-yl)propanamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.195512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0855472
• LogD (pH = 7.4): 1.7627848
• Log P: 1.7875049
• 摩尔折射率: 98.9538 cm^3
• 极化性: 32.908783 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: 1.83
• LOG S: -2.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4