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

• ChemBase编号: 604499
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CSc1ncccn1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CSc1ncccn1
• InChI: InChI=1S/C22H25N5O2S/c1-22(2)11-18(26-20(28)14-30-21-23-9-4-10-24-21)17-13-25-27(19(17)12-22)15-5-7-16(29-3)8-6-15/h4-10,13,18H,11-12,14H2,1-3H3,(H,26,28)
• InChIKey: PXKUANSKVZSZBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.393758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9325542
• LogD (pH = 7.4): 2.9326925
• Log P: 2.9326947
• 摩尔折射率: 119.0528 cm^3
• 极化性: 45.932102 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.93
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5