N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 326482
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: n1(c(c(cn1)C(NC(=O)c1sc(cc1)COC)C)C)c1cc(F)ccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C19H20FN3O2S/c1-12(22-19(24)18-8-7-16(26-18)11-25-3)17-10-21-23(13(17)2)15-6-4-5-14(20)9-15/h4-10,12H,11H2,1-3H3,(H,22,24)
• InChIKey: NGXVAKDOMBKVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-5-(methoxymethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.901791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5376956
• LogD (pH = 7.4): 3.5377884
• Log P: 3.5377896
• 摩尔折射率: 101.0334 cm^3
• 极化性: 38.004234 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.11
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5