4-[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]-3-methylpyridine

• ChemBase编号: 429772
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c12n(c(c(c(n1)C)CCc1n(nc(n1)C1CC1)c1c(cncc1)C)C)ncn2
• Canonical SMILES: Cc1nc2ncnn2c(c1CCc1nc(nn1c1ccncc1C)C1CC1)C
• InChI: InChI=1S/C20H22N8/c1-12-10-21-9-8-17(12)28-18(25-19(26-28)15-4-5-15)7-6-16-13(2)24-20-22-11-23-27(20)14(16)3/h8-11,15H,4-7H2,1-3H3
• InChIKey: FFWJUJDONLKUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[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]-3-methylpyridine
• IUPAC传统名: 4-[3-cyclopropyl-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 6-{2-[3-cyclopropyl-1-(3-methylpyridin-4-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): 1.9472059
• LogD (pH = 7.4): 2.4618514
• Log P: 2.9431653
• 摩尔折射率: 119.5534 cm^3
• 极化性: 39.9414 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: 2.39
• LOG S: -3.97
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 5