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

• ChemBase编号: 329743
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12n(c(cc(n1)C(=O)N1CC(NCC1)c1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-13(2)17-10-15(23-19-21-12-22-25(17)19)18(26)24-9-8-20-16(11-24)14-6-4-3-5-7-14/h3-7,10,12-13,16,20H,8-9,11H2,1-2H3
• InChIKey: FMGRWUCNTDDPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazine
• IUPAC传统名: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3-phenylpiperazine
• 别名: 7-isopropyl-5-[(3-phenyl-1-piperazinyl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5255658
• LogD (pH = 7.4): 2.0154274
• Log P: 2.2317636
• 摩尔折射率: 111.2882 cm^3
• 极化性: 37.563522 Å^3
• 极化表面积: 75.42 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.34
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3