N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 834123
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CCN1CCCCCC1)CC)C
• InChI: InChI=1S/C18H32N4O/c1-4-10-16-15-17(20(3)19-16)18(23)22(5-2)14-13-21-11-8-6-7-9-12-21/h15H,4-14H2,1-3H3
• InChIKey: NLBHJHWRIORXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(1-azepanyl)ethyl]-N-ethyl-1-methyl-3-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): -0.5088488
• LogD (pH = 7.4): 1.173316
• Log P: 2.5659614
• 摩尔折射率: 107.0408 cm^3
• 极化性: 36.39344 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: 2.22
• LOG S: -3.43
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7