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

• ChemBase编号: 315279
• 分子式: C28H31N5OS
• 平均质量: 485.64364
• 单一同位素质量: 485.22493164
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N(Cc1nc(cs1)c1ccccc1)C)C(=O)N(C)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C28H31N5OS/c1-31(2)28(34)27-23-16-22(14-15-25(23)33(30-27)17-20-10-6-4-7-11-20)32(3)18-26-29-24(19-35-26)21-12-8-5-9-13-21/h4-13,19,22H,14-18H2,1-3H3
• InChIKey: GATFRQHLLXTPKN-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5867548
• LogD (pH = 7.4): 4.3110943
• Log P: 4.8373055
• 摩尔折射率: 152.896 cm^3
• 极化性: 55.032894 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.61
• LOG S: -6.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7