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

• ChemBase编号: 816555
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2ncccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)Cc1ccccn1)C
• InChI: InChI=1S/C20H28N6O/c1-24(2)14-18-22-23-20(26(18)17-6-7-17)15-8-11-25(12-9-15)19(27)13-16-5-3-4-10-21-16/h3-5,10,15,17H,6-9,11-14H2,1-2H3
• InChIKey: SQICDSMOEALGMX-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-(pyridin-2-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-(pyridin-2-yl)ethanone
• 别名: ({4-cyclopropyl-5-[1-(pyridin-2-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): -0.6195971
• LogD (pH = 7.4): 0.3866707
• Log P: 0.43723056
• 摩尔折射率: 105.8378 cm^3
• 极化性: 40.094215 Å^3
• 极化表面积: 67.15 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: -0.17
• LOG S: -1.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6