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

• ChemBase编号: 861293
• 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(c2nccnc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cnccn1)Cn1cccn1
• InChI: InChI=1S/C17H22N8/c1-2-25-16(13-24-9-3-6-20-24)21-22-17(25)14-4-10-23(11-5-14)15-12-18-7-8-19-15/h3,6-9,12,14H,2,4-5,10-11,13H2,1H3
• InChIKey: IBAFHXMBTFJUMJ-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}pyrazine
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35926262
• LogD (pH = 7.4): 0.36021903
• Log P: 0.36023122
• 摩尔折射率: 108.3825 cm^3
• 极化性: 35.392086 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: 0.81
• LOG S: -2.36
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5