3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylpropanamide

• ChemBase编号: 588346
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1[nH]c(c(c1CCC(=O)N(CCC(c1ccccc1)O)C)C)C
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-14(2)19-20-16(13)9-10-18(23)21(3)12-11-17(22)15-7-5-4-6-8-15/h4-8,17,22H,9-12H2,1-3H3,(H,19,20)
• InChIKey: RNPAQJDDCXRYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylpropanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylpropanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.421163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7409139
• LogD (pH = 7.4): 1.7411498
• Log P: 1.7411529
• 摩尔折射率: 92.4772 cm^3
• 极化性: 34.968674 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.06
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7