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

• ChemBase编号: 469368
• 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(Cc2nccs2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nccs1)Cn1cccn1
• InChI: InChI=1S/C17H23N7S/c1-2-24-15(12-23-8-3-6-19-23)20-21-17(24)14-4-9-22(10-5-14)13-16-18-7-11-25-16/h3,6-8,11,14H,2,4-5,9-10,12-13H2,1H3
• InChIKey: VLUDAOYPDVJFIR-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-2-ylmethyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8630146
• LogD (pH = 7.4): 0.5817301
• Log P: 0.7664307
• 摩尔折射率: 111.0323 cm^3
• 极化性: 37.192333 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: 1.88
• LOG S: -2.4
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6