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

• ChemBase编号: 359038
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: c1(C(=O)N(Cc2c(n[nH]c2)c2ccc(cc2)F)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C21H23FN4O3/c1-25(12-17-11-23-24-20(17)15-2-4-18(22)5-3-15)21(27)16-10-19(29-14-16)13-26-6-8-28-9-7-26/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,23,24)
• InChIKey: UXIOEQNARPDVNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9287262
• LogD (pH = 7.4): 2.2526355
• Log P: 2.258816
• 摩尔折射率: 108.2185 cm^3
• 极化性: 41.42129 Å^3
• 极化表面积: 74.6 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: 0.91
• LOG S: -2.88
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6