1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(thiophen-2-yl)ethane-1,2-dione

• ChemBase编号: 639808
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)c1sccc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)C(=O)c1cccs1)N1CCCC1
• InChI: InChI=1S/C18H20N4O3S/c23-16(15-5-3-10-26-15)18(25)21-8-4-9-22-13(12-21)11-14(19-22)17(24)20-6-1-2-7-20/h3,5,10-11H,1-2,4,6-9,12H2
• InChIKey: GTWKEDSQXWEPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(thiophen-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(thiophen-2-yl)ethane-1,2-dione
• 别名: 2-oxo-2-[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-1-(2-thienyl)ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0941868
• LogD (pH = 7.4): 1.0941876
• Log P: 1.0941877
• 摩尔折射率: 109.0919 cm^3
• 极化性: 36.554237 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 0.02
• LOG S: -3.25
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3