N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 313886
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)15-12-16(21(4)19-15)18(23)20(3)11-10-17(22)14-8-6-5-7-9-14/h5-9,12-13,17,22H,10-11H2,1-4H3
• InChIKey: IRSJEUJMJSOGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-3-isopropyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1480153
• LogD (pH = 7.4): 2.1480887
• Log P: 2.1480896
• 摩尔折射率: 102.9441 cm^3
• 极化性: 34.755733 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.19
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6