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

• ChemBase编号: 454216
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(cs1)c1ccccc1)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(Cc1scc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C21H25N5OS/c1-22-21(27)20-16-11-15(9-10-18(16)26(3)24-20)25(2)12-19-23-17(13-28-19)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,22,27)
• InChIKey: YRBLZDHDEACDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-5-{methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-5-{methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,1-dimethyl-5-{methyl[(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: 14.193036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6322795
• LogD (pH = 7.4): 2.358204
• Log P: 2.8891566
• 摩尔折射率: 123.3867 cm^3
• 极化性: 43.58442 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.07
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5