1-(3-fluorophenyl)-5-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 416058
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nn2c(c1)CNCCC2)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)F)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22FN5O2/c20-14-3-1-4-16(8-14)24-12-13(7-18(24)26)19(27)22-10-15-9-17-11-21-5-2-6-25(17)23-15/h1,3-4,8-9,13,21H,2,5-7,10-12H2,(H,22,27)
• InChIKey: SGHKIKPLZBKRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-5-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-fluorophenyl)-5-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine-3-carboxamide
• 别名: 1-(3-fluorophenyl)-5-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.27491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0448658
• LogD (pH = 7.4): -1.416372
• Log P: -0.15929762
• 摩尔折射率: 108.9691 cm^3
• 极化性: 37.25013 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.58
• LOG S: -2.72
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4