N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 475924
• 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)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-7-6-10-21-18(14)11-15(2)22-20(25)19-12-16(23-24-19)13-26-17-8-4-3-5-9-17/h3-10,12,15H,11,13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: VZEIOZLTTJMGPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.109989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8503191
• LogD (pH = 7.4): 2.9696198
• Log P: 2.9796813
• 摩尔折射率: 100.3947 cm^3
• 极化性: 38.071255 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.33
• LOG S: -1.59
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7