3-(2-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 501229
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H17N5O2/c1-11-8-19-12(9-18-11)10-20-17(23)15-7-14(21-22-15)13-5-3-4-6-16(13)24-2/h3-9H,10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: ZZQWFLDRMSEZAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.178119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64900845
• LogD (pH = 7.4): 0.6421195
• Log P: 0.64912206
• 摩尔折射率: 89.1935 cm^3
• 极化性: 34.8507 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.99
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5