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

• ChemBase编号: 767419
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(CC)CC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)CC
• InChI: InChI=1S/C19H31N7O/c1-5-24(6-2)14-18(27)25-10-7-16(8-11-25)19-22-21-17(23(19)4)13-26-12-9-20-15(26)3/h9,12,16H,5-8,10-11,13-14H2,1-4H3
• InChIKey: LFNJBFARIKBRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: N,N-diethyl-2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9306762
• LogD (pH = 7.4): -1.3793006
• Log P: -0.41439018
• 摩尔折射率: 107.7219 cm^3
• 极化性: 40.233482 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.34
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7