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

• ChemBase编号: 861568
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N1CCC(CC1)O)C(=O)N(C)C
• Canonical SMILES: OC1CCN(CC1)C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C22H36N4O2/c1-24(2)22(28)21-19-14-17(25-12-10-18(27)11-13-25)8-9-20(19)26(23-21)15-16-6-4-3-5-7-16/h16-18,27H,3-15H2,1-2H3
• InChIKey: TTWZDVPLSAYFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(4-hydroxypiperidin-1-yl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(4-hydroxypiperidin-1-yl)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-(4-hydroxy-1-piperidinyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5632421
• LogD (pH = 7.4): 1.2107667
• Log P: 2.0556674
• 摩尔折射率: 123.8405 cm^3
• 极化性: 42.85261 Å^3
• 极化表面积: 61.6 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: 1.04
• LOG S: -4.47
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4