(3S,4S)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 605484
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC[C@@H]([C@H](C1)O)O)C(C)C
• InChI: InChI=1S/C14H23N3O3/c1-4-17-11(7-10(15-17)9(2)3)14(20)16-6-5-12(18)13(19)8-16/h7,9,12-13,18-19H,4-6,8H2,1-3H3/t12-,13-/m0/s1
• InChIKey: KTJJHPYUZQXZFU-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.64591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.021504363
• LogD (pH = 7.4): -0.021436531
• Log P: -0.021435417
• 摩尔折射率: 87.0736 cm^3
• 极化性: 28.795498 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.1
• LOG S: -1.62
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3