1-(cyclohexylmethyl)-5-(4-formylpiperazin-1-yl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 749903
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N1CCN(C=O)CC1)C(=O)N(C)C
• Canonical SMILES: O=CN1CCN(CC1)C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C22H35N5O2/c1-24(2)22(29)21-19-14-18(26-12-10-25(16-28)11-13-26)8-9-20(19)27(23-21)15-17-6-4-3-5-7-17/h16-18H,3-15H2,1-2H3
• InChIKey: JUHCJLBFHBOCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(4-formylpiperazin-1-yl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(4-formylpiperazin-1-yl)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-(4-formyl-1-piperazinyl)-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): 0.6110636
• LogD (pH = 7.4): 1.6959691
• Log P: 1.762923
• 摩尔折射率: 125.947 cm^3
• 极化性: 43.451126 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.33
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4