2-methoxy-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide

• ChemBase编号: 671652
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H18N4O2/c1-21(18(23)15-8-10-19-17(12-15)24-2)13-14-4-6-16(7-5-14)22-11-3-9-20-22/h3-12H,13H2,1-2H3
• InChIKey: PYJQKVGRPUWFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• 别名: 2-methoxy-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3005612
• LogD (pH = 7.4): 2.3006427
• Log P: 2.3006437
• 摩尔折射率: 92.5239 cm^3
• 极化性: 35.132816 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.34
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5