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

• ChemBase编号: 828040
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nn2c(c1)CN(C(Cn1c(ncc1)CC)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CCc1nccn1CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H30N6O/c1-3-19-21-7-12-25(19)14-16(2)24-10-6-11-26-17(15-24)13-18(22-26)20(27)23-8-4-5-9-23/h7,12-13,16H,3-6,8-11,14-15H2,1-2H3
• InChIKey: MGDLVSLNCBWADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}-1H-imidazole
• IUPAC传统名: 2-ethyl-1-{2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}imidazole
• 别名: 5-[2-(2-ethyl-1H-imidazol-1-yl)-1-methylethyl]-2-(pyrrolidin-1-ylcarbonyl)-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: 0
• LogD (pH = 5.5): -0.9153496
• LogD (pH = 7.4): 1.0029902
• Log P: 1.3876812
• 摩尔折射率: 117.7457 cm^3
• 极化性: 40.162098 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.39
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5