N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 439551
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1ncccn1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CSc1ncccn1
• InChI: InChI=1S/C21H23N5OS/c1-14-6-3-8-18(15(14)2)26-19-9-4-7-17(16(19)12-24-26)25-20(27)13-28-21-22-10-5-11-23-21/h3,5-6,8,10-12,17H,4,7,9,13H2,1-2H3,(H,25,27)
• InChIKey: MPHYITPERLXYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.6855955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5299976
• LogD (pH = 7.4): 3.5301404
• Log P: 3.5301425
• 摩尔折射率: 113.6483 cm^3
• 极化性: 43.261658 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: 3.07
• LOG S: -6.16
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5