1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 510330
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)(O)CO)CC(C)C
• InChI: InChI=1S/C16H27N3O3/c1-4-19-14(10-13(17-19)9-12(2)3)15(21)18-7-5-16(22,11-20)6-8-18/h10,12,20,22H,4-9,11H2,1-3H3
• InChIKey: JUVWPJBXMFICAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0910482
• LogD (pH = 7.4): 0.09112628
• Log P: 0.09112745
• 摩尔折射率: 96.7335 cm^3
• 极化性: 32.460205 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.37
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5