1-(2-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 794684
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(ncc(c1)C(=O)NCc1ncc(nc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H17N5O2/c1-12-7-19-14(9-18-12)10-20-17(23)13-8-21-22(11-13)15-5-3-4-6-16(15)24-2/h3-9,11H,10H2,1-2H3,(H,20,23)
• InChIKey: BCIYUKHXOJRBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.111054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47765943
• LogD (pH = 7.4): 0.47767875
• Log P: 0.47767973
• 摩尔折射率: 89.2261 cm^3
• 极化性: 34.174965 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 1.45
• LOG S: -2.79
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5