2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 649039
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1c(noc1C1CCN(C(=O)C(c2c([nH]nc2C)C)N)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C17H26N6O2/c1-9(2)15-19-16(25-22-15)12-5-7-23(8-6-12)17(24)14(18)13-10(3)20-21-11(13)4/h9,12,14H,5-8,18H2,1-4H3,(H,20,21)
• InChIKey: AYFVIHNQHOEATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7719573
• LogD (pH = 7.4): 0.8024057
• Log P: 1.0919857
• 摩尔折射率: 96.0843 cm^3
• 极化性: 35.746857 Å^3
• 极化表面积: 113.93 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: 2
• Log P: 0.82
• LOG S: -2.43
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 4