5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 642761
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1ccc2c(c1)OCO2)C)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-28(15-17-6-4-3-5-7-17)25(30)24-20-13-19(9-10-21(20)29(2)27-24)26-14-18-8-11-22-23(12-18)32-16-31-22/h3-8,11-12,19,26H,9-10,13-16H2,1-2H3
• InChIKey: WGUQXARZDJJBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-ylmethyl)amino]-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2018738
• LogD (pH = 7.4): 1.5273471
• Log P: 3.3124564
• 摩尔折射率: 134.0686 cm^3
• 极化性: 46.91806 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.58
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6