5-[4-(4-acetylphenyl)piperazin-1-yl]-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 843310
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2ccc(C(=O)C)cc2)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)c1ccc(cc1)C(=O)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H35N5O2/c1-21(35)23-9-11-24(12-10-23)33-15-17-34(18-16-33)25-13-14-27-26(19-25)28(30-32(27)3)29(36)31(2)20-22-7-5-4-6-8-22/h4-12,25H,13-20H2,1-3H3
• InChIKey: KOKWCOKRIZFOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-acetylphenyl)piperazin-1-yl]-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[4-(4-acetylphenyl)piperazin-1-yl]-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[4-(4-acetylphenyl)-1-piperazinyl]-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2336063
• LogD (pH = 7.4): 3.5252635
• Log P: 3.6436849
• 摩尔折射率: 155.9352 cm^3
• 极化性: 54.12721 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -5.18
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6