N-[(3R,4R)-3-hydroxy-1-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 789424
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C17H21N5O4/c1-10-12(17(26)21-20-10)7-15(24)22-6-4-13(14(23)9-22)19-16(25)11-3-2-5-18-8-11/h2-3,5,8,13-14,23H,4,6-7,9H2,1H3,(H,19,25)(H2,20,21,26)/t13-,14-/m1/s1
• InChIKey: WRJADSRUCGJNTJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 7.918959
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.4748673
• LogD (pH = 7.4): -2.575384
• Log P: -2.468238
• 摩尔折射率: 104.1361 cm^3
• 极化性: 35.109703 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.54
• LOG S: -2.67
• 极化表面积: 131.18 Å^2
• 可自由旋转的化学键: 4