2-(2-methyl-1,3-thiazol-4-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 544341
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H25N5OS/c1-13-19-15(12-25-13)11-17(24)22-9-6-14(7-10-22)18-21-20-16-5-3-2-4-8-23(16)18/h12,14H,2-11H2,1H3
• InChIKey: RSODLUXNXQMDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1939775
• LogD (pH = 7.4): 1.1958144
• Log P: 1.1958377
• 摩尔折射率: 99.1009 cm^3
• 极化性: 37.119648 Å^3
• 极化表面积: 63.91 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: 1.24
• LOG S: -2.88
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3