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

• ChemBase编号: 712228
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: n1(ncc(c1)C(NC(=O)c1cc(oc1)CN1CCOCC1)C)c1c(F)cccc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC(c1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C21H23FN4O3/c1-15(17-11-23-26(12-17)20-5-3-2-4-19(20)22)24-21(27)16-10-18(29-14-16)13-25-6-8-28-9-7-25/h2-5,10-12,14-15H,6-9,13H2,1H3,(H,24,27)
• InChIKey: CNQUKDQZHZFYJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.907664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8693922
• LogD (pH = 7.4): 2.1940708
• Log P: 2.2002738
• 摩尔折射率: 107.6507 cm^3
• 极化性: 40.769596 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 1.92
• LOG S: -3.74
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6