2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 846350
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(CC(=O)N(C)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC(=O)N(C)C)Cn1ccnc1C
• InChI: InChI=1S/C18H29N7O/c1-5-25-16(12-24-11-8-19-14(24)2)20-21-18(25)15-6-9-23(10-7-15)13-17(26)22(3)4/h8,11,15H,5-7,9-10,12-13H2,1-4H3
• InChIKey: QBTCVYMHANSOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6298132
• LogD (pH = 7.4): -1.2734497
• Log P: -0.7711981
• 摩尔折射率: 102.9733 cm^3
• 极化性: 38.32016 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.91
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6