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

• ChemBase编号: 533955
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(cc1)OC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H30N4O2/c1-28(17-19-7-5-4-6-8-19)25(30)24-22-15-20(11-14-23(22)29(2)27-24)26-16-18-9-12-21(31-3)13-10-18/h4-10,12-13,20,26H,11,14-17H2,1-3H3
• InChIKey: VURHMKSXRWOOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[(4-methoxyphenyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-{[(4-methoxyphenyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-[(4-methoxybenzyl)amino]-N,1-dimethyl-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: 1
• LogD (pH = 5.5): 0.38263372
• LogD (pH = 7.4): 1.5859784
• Log P: 3.5315516
• 摩尔折射率: 134.7649 cm^3
• 极化性: 46.972984 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.78
• LOG S: -4.97
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6