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

• ChemBase编号: 421789
• 分子式: C26H29N5OS2
• 平均质量: 491.67136
• 单一同位素质量: 491.18135257
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nc(sc1)c1sccc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C26H29N5OS2/c1-29(16-19-17-34-25(27-19)23-10-7-13-33-23)20-11-12-22-21(14-20)24(28-31(22)3)26(32)30(2)15-18-8-5-4-6-9-18/h4-10,13,17,20H,11-12,14-16H2,1-3H3
• InChIKey: HZPFEKPSRKJFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-(methyl{[2-(2-thienyl)-1,3-thiazol-4-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): 2.5774524
• LogD (pH = 7.4): 4.2332463
• Log P: 4.614454
• 摩尔折射率: 160.2741 cm^3
• 极化性: 53.022274 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: 4.12
• LOG S: -5.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7