prop-2-en-1-yl 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 821574
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(c2nc3c([nH]2)ccc(c3)F)nn2c(c1)CN(C(=O)OCC=C)CCC2
• Canonical SMILES: C=CCOC(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H18FN5O2/c1-2-8-26-18(25)23-6-3-7-24-13(11-23)10-16(22-24)17-20-14-5-4-12(19)9-15(14)21-17/h2,4-5,9-10H,1,3,6-8,11H2,(H,20,21)
• InChIKey: VPOZLFSTNCDYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: prop-2-en-1-yl 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: allyl 2-(5-fluoro-1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• Acid pKa: 10.2906475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5541418
• LogD (pH = 7.4): 2.567288
• Log P: 2.5679545
• 摩尔折射率: 115.192 cm^3
• 极化性: 37.050564 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.71
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4