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

• ChemBase编号: 669034
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: c12n(nc(c1)CNC(=O)Nc1c(F)cccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Nc1ccccc1F
• InChI: InChI=1S/C18H24FN5O/c1-2-8-23-9-5-10-24-15(13-23)11-14(22-24)12-20-18(25)21-17-7-4-3-6-16(17)19/h3-4,6-7,11H,2,5,8-10,12-13H2,1H3,(H2,20,21,25)
• InChIKey: NKNXHRFUZAMDCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.508129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8253412
• LogD (pH = 7.4): 0.9121987
• Log P: 2.1067567
• 摩尔折射率: 108.2938 cm^3
• 极化性: 36.023792 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5