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

• ChemBase编号: 505034
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccccc1O)CCN1CCCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-2-24(14-13-23-11-7-3-4-8-12-23)20(26)18-15-17(21-22-18)16-9-5-6-10-19(16)25/h5-6,9-10,15,25H,2-4,7-8,11-14H2,1H3,(H,21,22)
• InChIKey: ANBQITQQGUQPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16489835
• LogD (pH = 7.4): 1.5045823
• Log P: 2.224857
• 摩尔折射率: 104.7505 cm^3
• 极化性: 40.751842 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.01
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6