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

• ChemBase编号: 401774
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N(CCN(CC)CC)C)C(=O)N(C)C
• Canonical SMILES: CCN(CCN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)C)CC
• InChI: InChI=1S/C24H37N5O/c1-6-28(7-2)16-15-27(5)20-13-14-22-21(17-20)23(24(30)26(3)4)25-29(22)18-19-11-9-8-10-12-19/h8-12,20H,6-7,13-18H2,1-5H3
• InChIKey: ZNQFHPTVDRKYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[2-(diethylamino)ethyl](methyl)amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[2-(diethylamino)ethyl](methyl)amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-[[2-(diethylamino)ethyl](methyl)amino]-N,N-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: 0
• LogD (pH = 5.5): -0.56541765
• LogD (pH = 7.4): 0.7773758
• Log P: 3.080058
• 摩尔折射率: 136.5001 cm^3
• 极化性: 47.446007 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.78
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6