1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}spiro[azepane-4,2'-chromene]

• ChemBase编号: 392203
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H24N4O2/c26-20(19-23-22-18-8-3-4-14-25(18)19)24-13-5-10-21(12-15-24)11-9-16-6-1-2-7-17(16)27-21/h1-2,6-7,9,11H,3-5,8,10,12-15H2
• InChIKey: MSLRWSSWTVJYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}spiro[azepane-4,2'-chromene]
• IUPAC传统名: 1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}spiro[azepane-4,2'-chromene]
• 别名: 1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)spiro[azepane-4,2'-chromene]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0425897
• LogD (pH = 7.4): 2.0426586
• Log P: 2.0426595
• 摩尔折射率: 105.8033 cm^3
• 极化性: 38.97179 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.11
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 1