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

• ChemBase编号: 461544
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1cnccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)Cc1cccnc1
• InChI: InChI=1S/C18H19N5O/c1-13(22-18(24)10-15-6-5-8-19-11-15)16-12-21-23(14(16)2)17-7-3-4-9-20-17/h3-9,11-13H,10H2,1-2H3,(H,22,24)
• InChIKey: GDALLIKDURWULU-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}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(pyridin-3-yl)acetamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.907536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5320991
• LogD (pH = 7.4): 1.6121196
• Log P: 1.6132683
• 摩尔折射率: 92.627 cm^3
• 极化性: 34.864178 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.11
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5