N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 653687
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1n[nH]c(c1)COc1ccccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H18N6O2/c1-10(15-18-11(2)19-22-15)17-16(23)14-8-12(20-21-14)9-24-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: PGWFZGZDGFZYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.761743
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6786687
• LogD (pH = 7.4): 1.661038
• Log P: 1.6791887
• 摩尔折射率: 90.2212 cm^3
• 极化性: 33.093815 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.71
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6