3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide

• ChemBase编号: 670362
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c(nn(c1C)CCC(=O)N[C@H]1[C@H](O)CNCC1)C)C(=O)C
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C15H24N4O3/c1-9-15(11(3)20)10(2)19(18-9)7-5-14(22)17-12-4-6-16-8-13(12)21/h12-13,16,21H,4-8H2,1-3H3,(H,17,22)/t12-,13-/m1/s1
• InChIKey: CPJARSSGRCZOIH-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide
• 别名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.153507
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.7830048
• LogD (pH = 7.4): -3.6129339
• Log P: -1.6251221
• 摩尔折射率: 93.8618 cm^3
• 极化性: 31.806507 Å^3
• 极化表面积: 96.25 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: -0.9
• LOG S: -1.99
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5