N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 466334
• 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)CN(C(=O)COc1cnccc1)C
• Canonical SMILES: CN(C(=O)COc1cccnc1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-22(17(23)13-24-16-8-5-9-19-11-16)12-15-10-20-21-18(15)14-6-3-2-4-7-14/h2-11H,12-13H2,1H3,(H,20,21)
• InChIKey: XANVNDDTSZZOSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yloxy)acetamide
• 别名: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• 极化性: 36.031082 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.467433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7122544
• LogD (pH = 7.4): 1.777118
• Log P: 1.7780278
• 摩尔折射率: 91.1287 cm^3

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.74