2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 621146
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccn1)Cn1cncc1
• InChI: InChI=1S/C17H22N8/c1-2-25-15(12-23-11-8-18-13-23)21-22-16(25)14-4-9-24(10-5-14)17-19-6-3-7-20-17/h3,6-8,11,13-14H,2,4-5,9-10,12H2,1H3
• InChIKey: VOXDMSBJGFDWCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.105286255
• LogD (pH = 7.4): 0.5729931
• Log P: 0.6337402
• 摩尔折射率: 97.9412 cm^3
• 极化性: 35.401413 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.72
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5