N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 795072
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CSc1ncccn1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C21H23N5OS/c1-21(2)11-17(25-19(27)14-28-20-22-9-6-10-23-20)16-13-24-26(18(16)12-21)15-7-4-3-5-8-15/h3-10,13,17H,11-12,14H2,1-2H3,(H,25,27)
• InChIKey: FRBSHTBQHFQIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.626261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0902255
• LogD (pH = 7.4): 3.090364
• Log P: 3.090366
• 摩尔折射率: 112.5896 cm^3
• 极化性: 43.41754 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: 3.16
• LOG S: -6.08
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5