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

• ChemBase编号: 465063
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(N2CCCC2)c2occc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H26N6O/c1-2-9-24(8-1)18(19-5-3-12-27-19)15-25-11-7-22-20(25)17-13-16-14-21-6-4-10-26(16)23-17/h3,5,7,11-13,18,21H,1-2,4,6,8-10,14-15H2
• InChIKey: LXLRXFHIWUPHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[2-(2-furyl)-2-(1-pyrrolidinyl)ethyl]-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): -4.5396633
• LogD (pH = 7.4): -1.257512
• Log P: 1.552646
• 摩尔折射率: 125.7982 cm^3
• 极化性: 40.52904 Å^3
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.44
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 5