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

• ChemBase编号: 777855
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2N(CCC2)CC)ccn1
• Canonical SMILES: CCN1CCCC1Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H26N6/c1-2-21-8-3-5-14(21)13-22-10-7-19-17(22)16-11-15-12-18-6-4-9-23(15)20-16/h7,10-11,14,18H,2-6,8-9,12-13H2,1H3
• InChIKey: AIJNNZYRUJHNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[(1-ethyl-2-pyrrolidinyl)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): -5.290286
• LogD (pH = 7.4): -2.4157898
• Log P: 1.1247343
• 摩尔折射率: 113.5433 cm^3
• 极化性: 35.919388 Å^3
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -1.58
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4