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

• ChemBase编号: 759458
• 分子式: C16H20N6O4
• 平均质量: 360.3678
• 单一同位素质量: 360.15460315
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C16H20N6O4/c1-9-10(15(25)21-20-9)6-14(24)22-5-2-11(13(23)8-22)19-16(26)12-7-17-3-4-18-12/h3-4,7,11,13,23H,2,5-6,8H2,1H3,(H,19,26)(H2,20,21,25)/t11-,13-/m1/s1
• InChIKey: YBHQYXYNXHRADS-DGCLKSJQSA-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]pyrazine-2-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]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9189367
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.3016138
• LogD (pH = 7.4): -3.407142
• Log P: -3.3000603
• 摩尔折射率: 101.6072 cm^3
• 极化性: 34.276043 Å^3
• 极化表面积: 136.55 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: 6
• 质子供体: 4
• Log P: -1.14
• LOG S: -2.16
• 极化表面积: 144.07 Å^2
• 可自由旋转的化学键: 4