1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 697165
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCCn2ncnc2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CCCn1cncn1
• InChI: InChI=1S/C18H23N7OS/c26-17(2-1-6-25-13-19-12-22-25)23-7-3-15(4-8-23)18-20-5-9-24(18)10-16-11-27-14-21-16/h5,9,11-15H,1-4,6-8,10H2
• InChIKey: OPKNJWHDDNCLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33394074
• LogD (pH = 7.4): 0.2939676
• Log P: 0.32136375
• 摩尔折射率: 114.6773 cm^3
• 极化性: 38.90216 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.74
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7