N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 860835
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(C(=O)N(CCN2CCCCCC2)CC)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(CCN1CCCCCC1)CC
• InChI: InChI=1S/C17H30N4O/c1-3-11-21-16(9-10-18-21)17(22)20(4-2)15-14-19-12-7-5-6-8-13-19/h9-10H,3-8,11-15H2,1-2H3
• InChIKey: UHIWLLBWZXNJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-propylpyrazole-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-1-propyl-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): -0.90699023
• LogD (pH = 7.4): 0.7745652
• Log P: 2.168817
• 摩尔折射率: 102.494 cm^3
• 极化性: 34.632336 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: 3.22
• LOG S: -4.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7