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

• ChemBase编号: 556519
• 分子式: C22H21N5OS
• 平均质量: 403.50004
• 单一同位素质量: 403.14668132
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1nc(sc1)c1ccccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C22H21N5OS/c1-15(19-13-24-27(16(19)2)20-10-6-7-11-23-20)25-21(28)12-18-14-29-22(26-18)17-8-4-3-5-9-17/h3-11,13-15H,12H2,1-2H3,(H,25,28)
• InChIKey: LXDVIWHBMLIJNX-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-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.98532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9000778
• LogD (pH = 7.4): 3.9003506
• Log P: 3.900354
• 摩尔折射率: 124.7219 cm^3
• 极化性: 43.812782 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6