3-(4-methoxyphenyl)-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 863816
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-24-15-5-3-14(4-6-15)16-13-17(21-20-16)18(23)19-7-2-8-22-9-11-25-12-10-22/h3-6,13H,2,7-12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: XFTIAHXTQWRDBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.461891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49519256
• LogD (pH = 7.4): 0.8601243
• Log P: 1.0072556
• 摩尔折射率: 96.7844 cm^3
• 极化性: 37.81872 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.13
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7