5-(morpholin-4-ylmethyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 402531
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)NC(Cn2nccc2)c2ccccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C21H24N4O3/c26-21(18-13-19(28-16-18)14-24-9-11-27-12-10-24)23-20(15-25-8-4-7-22-25)17-5-2-1-3-6-17/h1-8,13,16,20H,9-12,14-15H2,(H,23,26)
• InChIKey: PSPCSBRPMPRFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.981781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5136039
• LogD (pH = 7.4): 1.8383237
• Log P: 1.8445263
• 摩尔折射率: 117.3164 cm^3
• 极化性: 40.409298 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 1.61
• LOG S: -3.35
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7