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

• ChemBase编号: 575636
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nn2c(c1)CN(Cc1ncc[nH]1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ncc[nH]1)N1CCCC1
• InChI: InChI=1S/C16H22N6O/c23-16(21-7-1-2-8-21)14-10-13-11-20(6-3-9-22(13)19-14)12-15-17-4-5-18-15/h4-5,10H,1-3,6-9,11-12H2,(H,17,18)
• InChIKey: LSTIDRXGAYNOFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74965394
• LogD (pH = 7.4): -0.10802684
• Log P: -0.08025168
• 摩尔折射率: 99.2132 cm^3
• 极化性: 32.966602 Å^3
• 极化表面积: 70.05 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: -0.5
• LOG S: -2.37
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3