N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 666424
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)Cc1csc(n1)C
• InChI: InChI=1S/C23H28N4OS/c1-15-25-17(14-29-15)12-22(28)26-20-6-5-7-21-19(20)13-24-27(21)18-10-8-16(9-11-18)23(2,3)4/h8-11,13-14,20H,5-7,12H2,1-4H3,(H,26,28)
• InChIKey: DDQVNRRCTGQZPR-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.804072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3022313
• LogD (pH = 7.4): 4.3036513
• Log P: 4.30367
• 摩尔折射率: 117.2151 cm^3
• 极化性: 45.259987 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5