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

• ChemBase编号: 636229
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c12n(nc(c1)CNC(=O)CCc1c(F)cccc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(CCc1ccccc1F)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-14(25)23-9-4-10-24-17(13-23)11-16(22-24)12-21-19(26)8-7-15-5-2-3-6-18(15)20/h2-3,5-6,11H,4,7-10,12-13H2,1H3,(H,21,26)
• InChIKey: KNDMUHILPVUYQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.66957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82550186
• LogD (pH = 7.4): 0.8255299
• Log P: 0.82553023
• 摩尔折射率: 107.4835 cm^3
• 极化性: 36.524487 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5