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

• ChemBase编号: 371019
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: C(=O)(c1ncccc1OC)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: COc1cccnc1C(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C18H18N4O2/c1-21(18(23)17-16(24-2)9-5-10-19-17)13-14-7-3-4-8-15(14)22-12-6-11-20-22/h3-12H,13H2,1-2H3
• InChIKey: PFEMUEYQYHNXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 3-methoxy-N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide
• 别名: 3-methoxy-N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0919628
• LogD (pH = 7.4): 2.0920355
• Log P: 2.0920365
• 摩尔折射率: 91.8384 cm^3
• 极化性: 35.138607 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: 1.94
• LOG S: -3.21
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5