3-phenyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-yl)propanamide

• ChemBase编号: 567669
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: n1(nccc1)c1c(CNC(=O)CC(c2ncccc2)c2ccccc2)cccc1
• Canonical SMILES: O=C(CC(c1ccccn1)c1ccccc1)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C24H22N4O/c29-24(26-18-20-11-4-5-13-23(20)28-16-8-15-27-28)17-21(19-9-2-1-3-10-19)22-12-6-7-14-25-22/h1-16,21H,17-18H2,(H,26,29)
• InChIKey: XISUOPLZHQTRMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.362253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5995634
• LogD (pH = 7.4): 3.6154156
• Log P: 3.6156216
• 摩尔折射率: 113.7486 cm^3
• 极化性: 44.29994 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7