3-(3-fluorophenyl)-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperazin-2-one

• ChemBase编号: 406677
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H24FN5O2/c21-15-4-1-3-14(11-15)19-20(28)23-8-10-25(19)18(27)6-5-16-12-17-13-22-7-2-9-26(17)24-16/h1,3-4,11-12,19,22H,2,5-10,13H2,(H,23,28)
• InChIKey: FLQSUHGCXBXCES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.914513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7289786
• LogD (pH = 7.4): -1.1075529
• Log P: 0.16685621
• 摩尔折射率: 113.4925 cm^3
• 极化性: 39.090664 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: -0.8
• LOG S: -2.64
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4