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

• ChemBase编号: 528318
• 分子式: C25H41N5O
• 平均质量: 427.62594
• 单一同位素质量: 427.33111096
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)C1CCCC1)CC1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C1CCCC1)CC1CCCCC1
• InChI: InChI=1S/C25H41N5O/c1-26-25(31)24-22-17-21(29-15-13-28(14-16-29)20-9-5-6-10-20)11-12-23(22)30(27-24)18-19-7-3-2-4-8-19/h19-21H,2-18H2,1H3,(H,26,31)
• InChIKey: DJKHLDFONFBMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(4-cyclopentylpiperazin-1-yl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(4-cyclopentylpiperazin-1-yl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-(4-cyclopentyl-1-piperazinyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51895756
• LogD (pH = 7.4): 2.1173952
• Log P: 3.715753
• 摩尔折射率: 137.6828 cm^3
• 极化性: 48.55131 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.69
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5