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

• ChemBase编号: 405704
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2onc(c2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C17H26N6O2/c1-12-9-14(25-20-12)10-16(24)23-7-5-13(6-8-23)17-19-18-15(22(17)4)11-21(2)3/h9,13H,5-8,10-11H2,1-4H3
• InChIKey: JAFSASDCQPCBJP-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)-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(3-methylisoxazol-5-yl)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8194928
• LogD (pH = 7.4): -0.8319346
• Log P: -0.7805952
• 摩尔折射率: 97.0665 cm^3
• 极化性: 35.82382 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.75
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5