1'-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 735036
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12n(c(cc(n1)C(=O)N1CCC3(C=Cc4c3cccc4)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H23N5O/c1-15(2)19-13-18(25-21-23-14-24-27(19)21)20(28)26-11-9-22(10-12-26)8-7-16-5-3-4-6-17(16)22/h3-8,13-15H,9-12H2,1-2H3
• InChIKey: VYSYONYFQGPLDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3251615
• LogD (pH = 7.4): 3.325162
• Log P: 3.325162
• 摩尔折射率: 121.8663 cm^3
• 极化性: 40.659527 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.81
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2