N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-3-yl)acetamide

• ChemBase编号: 331317
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(ncc(c1)CN(C(=O)Cc1cnccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C19H20N4O2/c1-22(19(24)9-15-5-4-8-20-11-15)13-16-12-21-23(14-16)17-6-3-7-18(10-17)25-2/h3-8,10-12,14H,9,13H2,1-2H3
• InChIKey: LBHLKYNXBGTXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-3-yl)acetamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6052862
• LogD (pH = 7.4): 1.6852043
• Log P: 1.6863515
• 摩尔折射率: 96.2618 cm^3
• 极化性: 37.18694 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.03
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6