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

• ChemBase编号: 466673
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n1(c(nnc1C1CCN(c2nccnc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cnccn1)Cn1cncc1
• InChI: InChI=1S/C17H22N8/c1-2-25-16(12-23-10-7-19-13-23)21-22-17(25)14-3-8-24(9-4-14)15-11-18-5-6-20-15/h5-7,10-11,13-14H,2-4,8-9,12H2,1H3
• InChIKey: RMXCRJAYTKOZMG-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}pyrazine
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2-{4-[4-ethyl-5-(1H-imidazol-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): -0.4887394
• LogD (pH = 7.4): -0.023142913
• Log P: 0.037577204
• 摩尔折射率: 97.3306 cm^3
• 极化性: 35.398212 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: 0.43
• LOG S: -2.04
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5