2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 856327
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)C(n2c(ncc2)C(C)C)C)CC1
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C20H26N6O/c1-14(2)18-21-9-13-25(18)15(3)20(27)24-11-7-16(8-12-24)19-23-22-17-6-4-5-10-26(17)19/h4-6,9-10,13-16H,7-8,11-12H2,1-3H3
• InChIKey: ADVANKBVAXDXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 3-{1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3999376
• LogD (pH = 7.4): 1.2182019
• Log P: 1.3508146
• 摩尔折射率: 106.0772 cm^3
• 极化性: 39.476543 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.55
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4