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

• ChemBase编号: 378722
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C19H20N4O2/c1-3-13-8-9-14(20-11-13)12-23(2)19(25)17-10-16(21-22-17)15-6-4-5-7-18(15)24/h4-11,24H,3,12H2,1-2H3,(H,21,22)
• InChIKey: GUSMBHLRJLQHDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.802744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7221432
• LogD (pH = 7.4): 2.7538598
• Log P: 2.7711964
• 摩尔折射率: 96.8155 cm^3
• 极化性: 37.516083 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -0.18
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5