N-[2-(azepan-1-yl)ethyl]-N,1-diethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 846354
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1CC)C(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C19H34N4O/c1-5-22(14-13-21-11-9-7-8-10-12-21)19(24)18-15-17(16(3)4)20-23(18)6-2/h15-16H,5-14H2,1-4H3
• InChIKey: TUWPLHNOISPHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N,1-diethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N,2-diethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[2-(1-azepanyl)ethyl]-N,1-diethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.052082542
• LogD (pH = 7.4): 1.6308625
• Log P: 3.0211868
• 摩尔折射率: 111.7629 cm^3
• 极化性: 38.234936 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.57
• LOG S: -3.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7