2-[3-cyclopropyl-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 440142
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12n(c(c(c(n1)C)CCc1n(nc(n1)C1CC1)c1ncccc1)C)ncn2
• Canonical SMILES: Cc1nc2ncnn2c(c1CCc1nc(nn1c1ccccn1)C1CC1)C
• InChI: InChI=1S/C19H20N8/c1-12-15(13(2)26-19(23-12)21-11-22-26)8-9-17-24-18(14-6-7-14)25-27(17)16-5-3-4-10-20-16/h3-5,10-11,14H,6-9H2,1-2H3
• InChIKey: RIQVRKUTEFNYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[3-cyclopropyl-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1,2,4-triazol-1-yl]pyridine
• 别名: 6-[2-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]-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): 3.069559
• LogD (pH = 7.4): 3.0697312
• Log P: 3.0697336
• 摩尔折射率: 114.8257 cm^3
• 极化性: 37.52475 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: 1.89
• LOG S: -3.44
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 5