N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 479758
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(cn(nc1)C(C)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1cnn(c1)C(C)C)CCC(c1ccccc1)O
• InChI: InChI=1S/C17H23N3O2/c1-13(2)20-12-15(11-18-20)17(22)19(3)10-9-16(21)14-7-5-4-6-8-14/h4-8,11-13,16,21H,9-10H2,1-3H3
• InChIKey: YXRFJEXFBBJOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-1-isopropyl-N-methylpyrazole-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-1-isopropyl-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6265671
• LogD (pH = 7.4): 1.626579
• Log P: 1.6265792
• 摩尔折射率: 98.4411 cm^3
• 极化性: 32.993866 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: 1.01
• LOG S: -2.26
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6