N-(2-hydroxyethyl)-3-(4-methylphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 654787
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-17-9-11-19(12-10-17)20-16-21(24-23-20)22(27)25(14-15-26)13-5-8-18-6-3-2-4-7-18/h2-12,16,26H,13-15H2,1H3,(H,23,24)/b8-5+
• InChIKey: KUPLFULAPHKAAG-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(4-methylphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(4-methylphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-3-(4-methylphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.404281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.686134
• LogD (pH = 7.4): 3.6820328
• Log P: 3.6862073
• 摩尔折射率: 109.5236 cm^3
• 极化性: 41.97082 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.99
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7