1-benzyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 850260
• 分子式: C26H27N5OS
• 平均质量: 457.59048
• 单一同位素质量: 457.19363151
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1scc(n1)c1ccccc1)CC2)Cc1ccccc1
• InChI: InChI=1S/C26H27N5OS/c1-27-26(32)25-21-14-20(12-13-23(21)31(30-25)16-18-8-4-2-5-9-18)28-15-24-29-22(17-33-24)19-10-6-3-7-11-19/h2-11,17,20,28H,12-16H2,1H3,(H,27,32)
• InChIKey: QJEJSNKRTKYJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N-methyl-5-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.178302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8379807
• LogD (pH = 7.4): 3.5681205
• Log P: 4.2305818
• 摩尔折射率: 142.7046 cm^3
• 极化性: 51.34479 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.05
• LOG S: -6.68
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7