4-phenyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 657764
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12n(c(cc(n1)C(=O)N1CC=C(CC1)c1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14(2)18-12-17(23-20-21-13-22-25(18)20)19(26)24-10-8-16(9-11-24)15-6-4-3-5-7-15/h3-8,12-14H,9-11H2,1-2H3
• InChIKey: CEYGYTBGIGBALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 7-isopropyl-5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1437018
• LogD (pH = 7.4): 3.1437025
• Log P: 3.1437025
• 摩尔折射率: 113.7316 cm^3
• 极化性: 37.707863 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3