N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluorobenzamide

• ChemBase编号: 687784
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c12n(nc(c1)CNC(=O)c1cc(F)ccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H23FN4O2/c21-16-7-2-6-15(10-16)19(26)22-12-17-11-18-13-24(8-3-9-25(18)23-17)20(27)14-4-1-5-14/h2,6-7,10-11,14H,1,3-5,8-9,12-13H2,(H,22,26)
• InChIKey: MUEUTWCKQDNRSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluorobenzamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluorobenzamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.127487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6251323
• LogD (pH = 7.4): 1.6251607
• Log P: 1.625161
• 摩尔折射率: 110.8313 cm^3
• 极化性: 37.431293 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4