N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 847608
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CCCC2)C)CCC(c1ccccc1)O
• InChI: InChI=1S/C19H25N3O2/c1-21(13-12-17(23)14-8-4-3-5-9-14)19(24)18-15-10-6-7-11-16(15)22(2)20-18/h3-5,8-9,17,23H,6-7,10-13H2,1-2H3
• InChIKey: OYCKRZSGCXPMJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4553914
• LogD (pH = 7.4): 2.4553943
• Log P: 2.4553945
• 摩尔折射率: 106.4154 cm^3
• 极化性: 35.795956 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.61
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5