1-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]spiro[azepane-4,2'-chromene]

• ChemBase编号: 637709
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(c2nc(C(=O)N3CCC4(Oc5c(C=C4)cccc5)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C22H21N5O2/c28-21(18-6-3-8-20(25-18)27-15-23-24-16-27)26-13-4-10-22(12-14-26)11-9-17-5-1-2-7-19(17)29-22/h1-3,5-9,11,15-16H,4,10,12-14H2
• InChIKey: PTPFHDKNJGOTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]spiro[azepane-4,2'-chromene]
• IUPAC传统名: 1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]spiro[azepane-4,2'-chromene]
• 别名: 1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}spiro[azepane-4,2'-chromene]

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2909703
• LogD (pH = 7.4): 2.2910707
• Log P: 2.2910721
• 摩尔折射率: 122.2706 cm^3
• 极化性: 41.18836 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.85
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 2