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

• ChemBase编号: 585236
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H19N3O3/c1-21(19(24)16-8-4-9-17(25-2)18(16)23)13-14-6-3-7-15(12-14)22-11-5-10-20-22/h3-12,23H,13H2,1-2H3
• InChIKey: XVZYYDNVZZKCNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.715437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2699738
• LogD (pH = 7.4): 3.2499464
• Log P: 3.2702932
• 摩尔折射率: 96.3482 cm^3
• 极化性: 36.63366 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.47
• LOG S: -3.77
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5