N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 731428
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H27N5OS/c1-22(2,3)14-8-10-15(11-9-14)27-19-7-5-6-17(16(19)12-24-27)25-20(28)18-13-29-21(23-4)26-18/h8-13,17H,5-7H2,1-4H3,(H,23,26)(H,25,28)
• InChIKey: WLRSMPOMVBMYLN-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-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.357379
• LogD (pH = 7.4): 4.3574667
• Log P: 4.3574677
• 摩尔折射率: 118.3901 cm^3
• 极化性: 44.432823 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.26
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5