N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 688860
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCCSCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSCCCNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H20FN3O2S/c1-13-3-8-18(25-13)16-11-17(23-22-16)19(24)21-9-2-10-26-12-14-4-6-15(20)7-5-14/h3-8,11H,2,9-10,12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: ATJDJJAEZDHIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{3-[(4-fluorobenzyl)thio]propyl}-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.696509
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3359935
• LogD (pH = 7.4): 3.3153949
• Log P: 3.3362644
• 摩尔折射率: 102.6183 cm^3
• 极化性: 39.246944 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.45
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 8