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

• ChemBase编号: 389609
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(c(cc(n1)C(=O)N1CC(c3cc(ccc3)C)CCC1)C(C)C)ncn2
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C21H25N5O/c1-14(2)19-11-18(24-21-22-13-23-26(19)21)20(27)25-9-5-8-17(12-25)16-7-4-6-15(3)10-16/h4,6-7,10-11,13-14,17H,5,8-9,12H2,1-3H3
• InChIKey: VWDULHBECOEJHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.8460162
• 摩尔折射率: 117.9998 cm^3
• 极化性: 39.640774 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8460157
• LogD (pH = 7.4): 3.8460162

Provided by Chembridge

• Log P: 2.31
• LOG S: -3.82
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0