3-(4-hydroxyphenyl)-N-[2-(pyridin-3-yloxy)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 668980
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H18N4O3/c1-12(25-15-3-2-8-19-11-15)10-20-18(24)17-9-16(21-22-17)13-4-6-14(23)7-5-13/h2-9,11-12,23H,10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: IYHXPBXQZQQLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[2-(pyridin-3-yloxy)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[2-(pyridin-3-yloxy)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[2-(3-pyridinyloxy)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.148987
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7762697
• LogD (pH = 7.4): 1.8356851
• Log P: 1.8442099
• 摩尔折射率: 93.1572 cm^3
• 极化性: 36.422752 Å^3
• 极化表面积: 100.13 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: 5
• 质子供体: 3
• Log P: 0.77
• LOG S: -1.75
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6