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

• ChemBase编号: 838554
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)C)CC1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C)CC1CCCCC1
• InChI: InChI=1S/C21H35N5O/c1-22-21(27)20-18-14-17(25-12-10-24(2)11-13-25)8-9-19(18)26(23-20)15-16-6-4-3-5-7-16/h16-17H,3-15H2,1-2H3,(H,22,27)
• InChIKey: CDLXUROFPBMYAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23532955
• LogD (pH = 7.4): 1.5387076
• Log P: 2.3610513
• 摩尔折射率: 121.2696 cm^3
• 极化性: 41.91341 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.89
• LOG S: -3.18
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4