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

• ChemBase编号: 717713
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(ncc(c1)CN(C(=O)CCc1ccncc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C20H22N4O2/c1-23(20(25)7-6-16-8-10-21-11-9-16)14-17-13-22-24(15-17)18-4-3-5-19(12-18)26-2/h3-5,8-13,15H,6-7,14H2,1-2H3
• InChIKey: VLRSQYWINVIYFN-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-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-3-(pyridin-4-yl)propanamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0143232
• LogD (pH = 7.4): 2.1291788
• Log P: 2.1309202
• 摩尔折射率: 100.8628 cm^3
• 极化性: 39.030766 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7