3-(2-hydroxyphenyl)-N-[5-(morpholin-4-yl)pentyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 782888
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCCCCN1CCOCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCCCCN1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c24-18-7-3-2-6-15(18)16-14-17(22-21-16)19(25)20-8-4-1-5-9-23-10-12-26-13-11-23/h2-3,6-7,14,24H,1,4-5,8-13H2,(H,20,25)(H,21,22)
• InChIKey: LDPYTSHIUSZJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[5-(morpholin-4-yl)pentyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[5-(morpholin-4-yl)pentyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[5-(4-morpholinyl)pentyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.841881
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.37949288
• LogD (pH = 7.4): 1.3163111
• Log P: 1.5778681
• 摩尔折射率: 101.5477 cm^3
• 极化性: 39.595585 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.38
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 8