2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one

• ChemBase编号: 477371
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C13H22N4O3/c1-3-13(20)4-5-16(7-10(13)18)12(19)8-17-11(14)6-9(2)15-17/h6,10,18,20H,3-5,7-8,14H2,1-2H3/t10-,13-/m1/s1
• InChIKey: SQYWPXOZMKGBMO-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381861
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.68075
• LogD (pH = 7.4): -1.6581978
• Log P: -1.6579021
• 摩尔折射率: 85.1904 cm^3
• 极化性: 28.398674 Å^3
• 极化表面积: 104.61 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: 3
• Log P: -0.49
• LOG S: -2.15
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 3