2-(2-methyl-1,3-thiazol-4-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 334796
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1cccc2)Cc1csc(n1)C
• InChI: InChI=1S/C17H19N5OS/c1-12-18-14(11-24-12)10-16(23)21-8-5-13(6-9-21)17-20-19-15-4-2-3-7-22(15)17/h2-4,7,11,13H,5-6,8-10H2,1H3
• InChIKey: ZUKPTVZPXXPHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 0.6361823
• LogD (pH = 7.4): 0.6377108
• Log P: 0.6377303
• 摩尔折射率: 94.5898 cm^3
• 极化性: 34.935062 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.0
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3