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

• ChemBase编号: 816592
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2ncsc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1cscn1)Cn1cccn1
• InChI: InChI=1S/C18H23N7OS/c1-2-25-16(11-24-7-3-6-20-24)21-22-18(25)14-4-8-23(9-5-14)17(26)10-15-12-27-13-19-15/h3,6-7,12-14H,2,4-5,8-11H2,1H3
• InChIKey: SJVWEUSZJITLBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41539484
• LogD (pH = 7.4): 0.41586953
• Log P: 0.4158756
• 摩尔折射率: 115.7138 cm^3
• 极化性: 38.83156 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.49
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6