2-[3-(2-methylpropyl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 485405
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)c1nc2n(c(c1)C(C)C)ncn2
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)c1nc2ncnn2c(c1)C(C)C)C
• InChI: InChI=1S/C19H22N8/c1-12(2)9-16-24-18(27(25-16)17-7-5-6-8-20-17)14-10-15(13(3)4)26-19(23-14)21-11-22-26/h5-8,10-13H,9H2,1-4H3
• InChIKey: KMTOKPNQZIIGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylpropyl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-(5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-3-(2-methylpropyl)-1,2,4-triazol-1-yl)pyridine
• 别名: 5-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-7-isopropyl[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): 4.4091134
• LogD (pH = 7.4): 4.409154
• Log P: 4.4091544
• 摩尔折射率: 126.5731 cm^3
• 极化性: 39.165375 Å^3
• 极化表面积: 86.68 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: 6
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.86
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 5