N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 526020
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-12-9-13(2)22-19(25-3)15(12)10-20-18(24)16-11-21-23-17(16)14-7-5-4-6-8-14/h4-9,11H,10H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: JMOTTZPAOXEQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.923002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.94663
• LogD (pH = 7.4): 2.9715655
• Log P: 2.9732003
• 摩尔折射率: 97.3498 cm^3
• 极化性: 37.50961 Å^3
• 极化表面积: 79.9 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: 3.71
• LOG S: -4.82
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5