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

• ChemBase编号: 552731
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CSc1ncccn1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CSc1ncccn1
• InChI: InChI=1S/C23H27N5OS/c1-23(2,3)16-8-10-17(11-9-16)28-20-7-4-6-19(18(20)14-26-28)27-21(29)15-30-22-24-12-5-13-25-22/h5,8-14,19H,4,6-7,15H2,1-3H3,(H,27,29)
• InChIKey: KLHKUISDMZWGRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.417457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0482106
• LogD (pH = 7.4): 4.0483537
• Log P: 4.048356
• 摩尔折射率: 122.2318 cm^3
• 极化性: 47.021587 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: 3.95
• LOG S: -6.91
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6