2-{3-cyclopropyl-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: 331896
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)c1nc2n(c(c1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)c1nc(nn1c1ccccn1)C1CC1)C
• InChI: InChI=1S/C18H18N8/c1-11(2)14-9-13(22-18-20-10-21-25(14)18)17-23-16(12-6-7-12)24-26(17)15-5-3-4-8-19-15/h3-5,8-12H,6-7H2,1-2H3
• InChIKey: CAZFTVFMSAKKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-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-(3-cyclopropyl-5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1,2,4-triazol-1-yl)pyridine
• 别名: 5-(3-cyclopropyl-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): 3.7471712
• LogD (pH = 7.4): 3.747211
• Log P: 3.7472115
• 摩尔折射率: 120.1958 cm^3
• 极化性: 36.600082 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: 2.52
• LOG S: -3.88
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 4