5-hydroxy-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrazine-2-carboxamide

• ChemBase编号: 760402
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1(ncc(c1)CN(C(=O)c1ncc(nc1)O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C17H17N5O3/c1-21(17(24)15-8-19-16(23)9-18-15)10-12-7-20-22(11-12)13-4-3-5-14(6-13)25-2/h3-9,11H,10H2,1-2H3,(H,19,23)
• InChIKey: QVMHARVXGPZGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylpyrazine-2-carboxamide
• 别名: 5-hydroxy-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.6950445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1651977
• LogD (pH = 7.4): 1.1630921
• Log P: 1.1652563
• 摩尔折射率: 91.9759 cm^3
• 极化性: 34.87881 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.82
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5