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

• ChemBase编号: 774138
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c12n(nc(c1)CNC(=O)NCCc1c(F)cccc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C)NCCc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-14(26)24-9-4-10-25-17(13-24)11-16(23-25)12-22-19(27)21-8-7-15-5-2-3-6-18(15)20/h2-3,5-6,11H,4,7-10,12-13H2,1H3,(H2,21,22,27)
• InChIKey: LZPZMESNWBAMDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.3
• 极化表面积: 79.26 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.037132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44985828
• LogD (pH = 7.4): 0.44988617
• Log P: 0.44988662
• 摩尔折射率: 111.1016 cm^3
• 极化性: 37.677773 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5