4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase编号: 816730
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncsc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cscn1)Cn1cccn1
• InChI: InChI=1S/C17H23N7S/c1-2-24-16(11-23-7-3-6-19-23)20-21-17(24)14-4-8-22(9-5-14)10-15-12-25-13-18-15/h3,6-7,12-14H,2,4-5,8-11H2,1H3
• InChIKey: LASQHVKZCASXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7081528
• LogD (pH = 7.4): 0.6370112
• Log P: 0.7747361
• 摩尔折射率: 111.1831 cm^3
• 极化性: 37.189777 Å^3
• 极化表面积: 64.66 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: 0.51
• LOG S: -1.23
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6