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

• ChemBase编号: 553177
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c3c(nccc3)ccc2C)ccn1
• Canonical SMILES: Cc1ccc2c(c1Cn1ccnc1c1nn3c(c1)CNCCC3)cccn2
• InChI: InChI=1S/C21H22N6/c1-15-5-6-19-17(4-2-8-23-19)18(15)14-26-11-9-24-21(26)20-12-16-13-22-7-3-10-27(16)25-20/h2,4-6,8-9,11-12,22H,3,7,10,13-14H2,1H3
• InChIKey: YPXOVHMPXRMTIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48503062
• LogD (pH = 7.4): 1.2288598
• Log P: 2.6792665
• 摩尔折射率: 127.1395 cm^3
• 极化性: 42.084743 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.56
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3