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

• ChemBase编号: 453493
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2ncccn2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccn1)Cn1cccn1
• InChI: InChI=1S/C17H22N8/c1-2-25-15(13-24-10-4-9-20-24)21-22-16(25)14-5-11-23(12-6-14)17-18-7-3-8-19-17/h3-4,7-10,14H,2,5-6,11-13H2,1H3
• InChIKey: VMRYANOPOWWQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[4-ethyl-5-(1H-pyrazol-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): 0.95328826
• LogD (pH = 7.4): 0.95635504
• Log P: 0.9563942
• 摩尔折射率: 108.9931 cm^3
• 极化性: 35.395287 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: 1.61
• LOG S: -3.04
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5