4-[5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 338838
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12n(nc(n1)Cc1n(nc(n1)C(C)C)c1c(cncc1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)Cc1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C19H22N8/c1-11(2)18-23-17(27(25-18)15-6-7-20-10-12(15)3)9-16-22-19-21-13(4)8-14(5)26(19)24-16/h6-8,10-11H,9H2,1-5H3
• InChIKey: GPHZWUPNQLIQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 4-[5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-3-isopropyl-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 2-{[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7862234
• LogD (pH = 7.4): 3.326195
• Log P: 3.7799425
• 摩尔折射率: 116.4155 cm^3
• 极化性: 38.904163 Å^3
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.06
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 4