1-(3-{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: 419748
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cc2onc(c2)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C17H26N6O2/c1-12-8-14(25-20-12)9-16(24)23-7-5-6-13(10-23)17-19-18-15(22(17)4)11-21(2)3/h8,13H,5-7,9-11H2,1-4H3
• InChIKey: HMLDXKYFFFHCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{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-(3-{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-3-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): -1.662346
• LogD (pH = 7.4): -0.67587477
• Log P: -0.62468773
• 摩尔折射率: 96.9125 cm^3
• 极化性: 35.82374 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: -0.29
• LOG S: -2.79
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5