2-(5-methyl-1H-pyrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 848479
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)Cn2nccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)Cn1nccc1C
• InChI: InChI=1S/C18H22N6OS/c1-14-4-5-21-24(14)11-17(25)22-7-2-3-15(9-22)18-19-6-8-23(18)10-16-12-26-13-20-16/h4-6,8,12-13,15H,2-3,7,9-11H2,1H3
• InChIKey: YDRXIPQKIJMKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19629829
• LogD (pH = 7.4): 0.8118441
• Log P: 0.8376782
• 摩尔折射率: 111.0445 cm^3
• 极化性: 37.84297 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5