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

• ChemBase编号: 419888
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-3-15-9-10-16(21-12-15)13-24(2)20(25)19-11-17(22-23-19)14-26-18-7-5-4-6-8-18/h4-12H,3,13-14H2,1-2H3,(H,22,23)
• InChIKey: WNDXQKDHRURGTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9454956
• LogD (pH = 7.4): 2.992803
• Log P: 2.9943383
• 摩尔折射率: 100.7742 cm^3
• 极化性: 38.068745 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.46
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7