N-ethyl-3-(2-hydroxyphenyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 824308
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccccc1O)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C22H23N5O2/c1-3-27(11-10-21-23-16-9-8-14(2)12-18(16)24-21)22(29)19-13-17(25-26-19)15-6-4-5-7-20(15)28/h4-9,12-13,28H,3,10-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: PDNIKLNETLJVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(2-hydroxyphenyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-5-(2-hydroxyphenyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-3-(2-hydroxyphenyl)-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.8039465
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.975844
• LogD (pH = 7.4): 3.389265
• Log P: 3.4160736
• 摩尔折射率: 112.5791 cm^3
• 极化性: 44.591217 Å^3
• 极化表面积: 97.9 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: 3
• Log P: 2.66
• LOG S: -3.73
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 6