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

• ChemBase编号: 763007
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(C(Cc2ncccc2)C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C(Cc1ccccn1)C
• InChI: InChI=1S/C20H22N4O2/c1-15(12-16-8-6-7-11-21-16)24(2)20(25)19-13-17(22-23-19)14-26-18-9-4-3-5-10-18/h3-11,13,15H,12,14H2,1-2H3,(H,22,23)
• InChIKey: HBDZAUUYRQFERZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.084022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6466677
• LogD (pH = 7.4): 2.6884854
• Log P: 2.689936
• 摩尔折射率: 100.2502 cm^3
• 极化性: 38.147537 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: 0.95
• LOG S: -1.27
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7