1-(2,3-dihydro-1H-inden-2-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 430290
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c2n(C3Cc4c(C3)cccc4)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H21N5/c1-2-5-15-11-16(10-14(15)4-1)23-9-7-21-19(23)18-12-17-13-20-6-3-8-24(17)22-18/h1-2,4-5,7,9,12,16,20H,3,6,8,10-11,13H2
• InChIKey: SLHHQKMDMYZMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6848749
• LogD (pH = 7.4): 0.94728637
• Log P: 2.396507
• 摩尔折射率: 115.9118 cm^3
• 极化性: 36.471497 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.46
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2