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

• ChemBase编号: 601239
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCCOc1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C17H18N4O3/c1-12-5-6-16(24-12)14-10-15(21-20-14)17(22)19-8-3-9-23-13-4-2-7-18-11-13/h2,4-7,10-11H,3,8-9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QMCQIXDBKGTSAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98083913
• LogD (pH = 7.4): 1.0291238
• Log P: 1.0509678
• 摩尔折射率: 89.1635 cm^3
• 极化性: 34.472992 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.69652

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.78
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7