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

• ChemBase编号: 657017
• 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)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C16H27N3O3/c1-4-19-14(8-13(17-19)7-11(2)3)16(22)18-6-5-12(10-20)15(21)9-18/h8,11-12,15,20-21H,4-7,9-10H2,1-3H3/t12-,15+/m1/s1
• InChIKey: GIDAOUKZFRFXPB-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28463566
• LogD (pH = 7.4): 0.2847136
• Log P: 0.2847146
• 摩尔折射率: 96.6323 cm^3
• 极化性: 32.460197 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: -0.8
• LOG S: -2.08
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5