N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 845172
• 分子式: C26H23ClN4O2
• 平均质量: 458.93942
• 单一同位素质量: 458.15095368
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2ccc(OCC(=C)Cl)cc2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1[nH]nc(c1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C26H23ClN4O2/c1-19(27)18-33-23-11-9-20(10-12-23)16-31(17-21-6-5-13-28-15-21)26(32)25-14-24(29-30-25)22-7-3-2-4-8-22/h2-15H,1,16-18H2,(H,29,30)
• InChIKey: VZLZKJGNPHQENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-5-phenyl-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-3-phenyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.366682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4977875
• LogD (pH = 7.4): 4.564555
• Log P: 4.5701146
• 摩尔折射率: 130.6693 cm^3
• 极化性: 50.680508 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.89
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9