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

• ChemBase编号: 766366
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: n1(c(nnc1C1CCN(c2nccs2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccs1)Cn1cncc1
• InChI: InChI=1S/C16H21N7S/c1-2-23-14(11-21-9-5-17-12-21)19-20-15(23)13-3-7-22(8-4-13)16-18-6-10-24-16/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3
• InChIKey: BIIWJVMDOAXZMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69350576
• LogD (pH = 7.4): 1.1607659
• Log P: 1.2215073
• 摩尔折射率: 96.0126 cm^3
• 极化性: 34.98118 Å^3
• 极化表面积: 64.66 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: -2.11
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5