3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one

• ChemBase编号: 468897
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(c(nn(c1C)CCC(=O)N1C[C@H]([C@@](CC1)(O)CC)O)C)C(=O)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H27N3O4/c1-5-17(24)7-9-19(10-14(17)22)15(23)6-8-20-12(3)16(13(4)21)11(2)18-20/h14,22,24H,5-10H2,1-4H3/t14-,17-/m1/s1
• InChIKey: KJMWFNFQAQHBFB-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• 别名: 1-(1-{3-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.377012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9246747
• LogD (pH = 7.4): -0.92405397
• Log P: -0.92404556
• 摩尔折射率: 101.4886 cm^3
• 极化性: 34.598156 Å^3
• 极化表面积: 95.66 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.18
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5