1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 821148
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2cc(no2)O)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCc1onc(c1)O)C
• InChI: InChI=1S/C17H26N6O3/c1-21(2)11-14-18-19-17(22(14)3)12-6-8-23(9-7-12)16(25)5-4-13-10-15(24)20-26-13/h10,12H,4-9,11H2,1-3H3,(H,20,24)
• InChIKey: FWSFYDANYUKQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-[3-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.857023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4076384
• LogD (pH = 7.4): -1.6486222
• Log P: -1.1734369
• 摩尔折射率: 99.5244 cm^3
• 极化性: 36.54499 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.02
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6