N-[(2-ethoxypyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 495006
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-2-24-18-14(9-6-10-19-18)11-20-17(23)15-12-21-22-16(15)13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: KDJHLXHHVSGWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.923005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6845624
• LogD (pH = 7.4): 2.6839178
• Log P: 2.6852167
• 摩尔折射率: 92.4657 cm^3
• 极化性: 35.82204 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.87
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6