ethyl 2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino}propanoate

• ChemBase编号: 505770
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c1(nn2c(c1)CN(C(=O)NC(C(=O)OCC)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CCOC(=O)C(NC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H27N5O4/c1-3-27-17(25)13(2)19-18(26)22-9-6-10-23-14(12-22)11-15(20-23)16(24)21-7-4-5-8-21/h11,13H,3-10,12H2,1-2H3,(H,19,26)
• InChIKey: PEACJRALYAWLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino}propanoate
• IUPAC传统名: ethyl 2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonylamino]propanoate
• 别名: ethyl 2-({[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}amino)propanoate

理论计算性质

Provided by Chembridge

• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.32

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.267569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09294772
• LogD (pH = 7.4): -0.09294686
• Log P: -0.09294679
• 摩尔折射率: 110.2596 cm^3
• 极化性: 37.520435 Å^3
• 极化表面积: 96.77 Å^2