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

• ChemBase编号: 395365
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c12n(nc(c1)CNC(=O)Nc1ccc(F)cc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(Nc1ccc(cc1)F)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H20FN5O2/c1-12(24)22-7-2-8-23-16(11-22)9-15(21-23)10-19-17(25)20-14-5-3-13(18)4-6-14/h3-6,9H,2,7-8,10-11H2,1H3,(H2,19,20,25)
• InChIKey: VKFKCKZJAUJQKF-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-(4-fluorophenyl)urea
• IUPAC传统名: 3-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(4-fluorophenyl)urea
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-(4-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 13.843318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45429242
• LogD (pH = 7.4): 0.45432022
• Log P: 0.45432073
• 摩尔折射率: 103.2924 cm^3
• 极化性: 34.00665 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.38
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3