8-methyl-3-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-2-(thiophen-2-yl)quinoline

• ChemBase编号: 541670
• 分子式: C23H24N4S
• 平均质量: 388.52846
• 单一同位素质量: 388.17216779
• SMILES: c12n(nc(c1)C)CCCN(C2)Cc1c(nc2c(c1)cccc2C)c1sccc1
• Canonical SMILES: Cc1cc2n(n1)CCCN(C2)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C23H24N4S/c1-16-6-3-7-18-13-19(23(24-22(16)18)21-8-4-11-28-21)14-26-9-5-10-27-20(15-26)12-17(2)25-27/h3-4,6-8,11-13H,5,9-10,14-15H2,1-2H3
• InChIKey: FYNKPZLDFFHTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-2-(thiophen-2-yl)quinoline
• IUPAC传统名: 8-methyl-3-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-2-(thiophen-2-yl)quinoline
• 别名: 2-methyl-5-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• LogD (pH = 7.4): 4.2435627
• Log P: 4.4880815
• 摩尔折射率: 126.0987 cm^3
• 极化性: 46.483055 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.709725

Provided by Chembridge

• Log P: 3.97
• LOG S: -4.42
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0