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

• ChemBase编号: 464156
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2cncc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)Cn1cncc1)C
• InChI: InChI=1S/C18H27N7O/c1-22(2)11-16-20-21-18(25(16)15-3-4-15)14-5-8-24(9-6-14)17(26)12-23-10-7-19-13-23/h7,10,13-15H,3-6,8-9,11-12H2,1-2H3
• InChIKey: WJNQDYJOQLQPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(imidazol-1-yl)ethanone
• 别名: ({4-cyclopropyl-5-[1-(1H-imidazol-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.338909
• LogD (pH = 7.4): -0.8950884
• Log P: -0.78550625
• 摩尔折射率: 100.9952 cm^3
• 极化性: 37.82605 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: -0.68
• LOG S: -2.54
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6