2-{2-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

• ChemBase编号: 735404
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1(nc(nc1CCc1nccnc1)C(C)C)c1c(cncc1)C
• Canonical SMILES: CC(c1nn(c(n1)CCc1cnccn1)c1ccncc1C)C
• InChI: InChI=1S/C17H20N6/c1-12(2)17-21-16(5-4-14-11-19-8-9-20-14)23(22-17)15-6-7-18-10-13(15)3/h6-12H,4-5H2,1-3H3
• InChIKey: BYVGTVAVVHNYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine
• IUPAC传统名: 2-{2-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}pyrazine
• 别名: 2-{2-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1888008
• LogD (pH = 7.4): 1.7021139
• Log P: 2.1848805
• 摩尔折射率: 89.3299 cm^3
• 极化性: 34.15866 Å^3
• 极化表面积: 69.38 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: 1.76
• LOG S: -2.96
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5