N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetamide

• ChemBase编号: 739158
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)CC(=O)Nc1c(C)nn(c1C)CC
• InChI: InChI=1S/C15H26N4O3/c1-4-19-11(3)15(10(2)17-19)16-14(22)8-18-6-5-12(9-20)13(21)7-18/h12-13,20-21H,4-9H2,1-3H3,(H,16,22)/t12-,13+/m1/s1
• InChIKey: LYSDZQZZZGZPBS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.426006
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8436922
• LogD (pH = 7.4): -1.0653499
• Log P: -1.0366324
• 摩尔折射率: 97.5482 cm^3
• 极化性: 32.273853 Å^3
• 极化表面积: 90.62 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: 3
• Log P: 0.3
• LOG S: -3.03
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5