1-(cyclohexylmethyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 322353
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)CCO)CC1CCCCC1)C(=O)NC
• Canonical SMILES: OCCN1CCN(CC1)C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)NC
• InChI: InChI=1S/C22H37N5O2/c1-23-22(29)21-19-15-18(26-11-9-25(10-12-26)13-14-28)7-8-20(19)27(24-21)16-17-5-3-2-4-6-17/h17-18,28H,2-16H2,1H3,(H,23,29)
• InChIKey: GPMUEUZXTASFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[4-(2-hydroxyethyl)-1-piperazinyl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.169575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79534763
• LogD (pH = 7.4): 0.96908045
• Log P: 1.6709492
• 摩尔折射率: 127.5619 cm^3
• 极化性: 44.38098 Å^3
• 极化表面积: 73.63 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: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.83
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6