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

• ChemBase编号: 682951
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c2n(c3c4c(ccc3)CCC4)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1cccc2c1CCC2
• InChI: InChI=1S/C19H21N5/c1-4-14-5-2-7-18(16(14)6-1)23-11-9-21-19(23)17-12-15-13-20-8-3-10-24(15)22-17/h2,5,7,9,11-12,20H,1,3-4,6,8,10,13H2
• InChIKey: JMEYSXBOIAPYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-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-4-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-4-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): -0.0883506
• LogD (pH = 7.4): 1.5015336
• Log P: 2.9493613
• 摩尔折射率: 126.5425 cm^3
• 极化性: 37.248142 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: 2.82
• LOG S: -2.93
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2