N-[2-(dimethylamino)ethyl]-N-ethyl-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 753911
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: n1[nH]cc(c1)CCCC(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)CCCc1c[nH]nc1)CCN(C)C
• InChI: InChI=1S/C13H24N4O/c1-4-17(9-8-16(2)3)13(18)7-5-6-12-10-14-15-11-12/h10-11H,4-9H2,1-3H3,(H,14,15)
• InChIKey: OVKDEXSPVLCKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-ethyl-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-ethyl-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.6
• 极化表面积: 52.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.318201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0346622
• LogD (pH = 7.4): -0.27921018
• Log P: 0.82017744
• 摩尔折射率: 74.6383 cm^3
• 极化性: 28.284027 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8