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

• ChemBase编号: 644270
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)C(c1ccccc1)c1ccccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C25H24N4O/c1-18(22-17-27-29(19(22)2)23-15-9-10-16-26-23)28-25(30)24(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-18,24H,1-2H3,(H,28,30)
• InChIKey: ADAUSJVRSYAYSY-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}-2,2-diphenylacetamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2,2-diphenylacetamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 14.152475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.507604
• LogD (pH = 7.4): 4.507729
• Log P: 4.507731
• 摩尔折射率: 119.4534 cm^3
• 极化性: 45.37643 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.96
• LOG S: -6.59
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6