7-chloro-4-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]quinoline

• ChemBase编号: 705696
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n12c(nnc1CCN(c1c3c(cc(cc3)Cl)ncc1)CC2)C1OCCC1
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C19H20ClN5O/c20-13-3-4-14-15(12-13)21-7-5-16(14)24-8-6-18-22-23-19(25(18)10-9-24)17-2-1-11-26-17/h3-5,7,12,17H,1-2,6,8-11H2
• InChIKey: OQANYWHIENORLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]quinoline
• IUPAC传统名: 7-chloro-4-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]quinoline
• 别名: 7-(7-chloroquinolin-4-yl)-3-(tetrahydrofuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2306596
• LogD (pH = 7.4): 2.2245111
• Log P: 2.4175677
• 摩尔折射率: 102.1308 cm^3
• 极化性: 39.276188 Å^3
• 极化表面积: 56.07 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: 1.65
• LOG S: -3.31
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2