N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-phenoxypropanamide

• ChemBase编号: 639648
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(c(cn1)C(NC(=O)CCOc1ccccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCOc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-15(23-20(25)11-13-26-17-8-4-3-5-9-17)18-14-22-24(16(18)2)19-10-6-7-12-21-19/h3-10,12,14-15H,11,13H2,1-2H3,(H,23,25)
• InChIKey: QZPMMMSPXCFURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-phenoxypropanamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-3-phenoxypropanamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.131898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7503903
• LogD (pH = 7.4): 2.7505155
• Log P: 2.7505171
• 摩尔折射率: 100.7235 cm^3
• 极化性: 38.284264 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.77
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7