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

• ChemBase编号: 680646
• 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)N[C@@H](c1ccc(cc1)F)C)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)F)C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H24FN5O2/c1-13(15-4-6-16(20)7-5-15)22-19(27)21-11-17-10-18-12-24(14(2)26)8-3-9-25(18)23-17/h4-7,10,13H,3,8-9,11-12H2,1-2H3,(H2,21,22,27)/t13-/m1/s1
• InChIKey: ZUDDMCVAUFVQOZ-CYBMUJFWSA-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-[(1R)-1-(4-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-[(1R)-1-(4-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'-[(1R)-1-(4-fluorophenyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.878521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5777721
• LogD (pH = 7.4): 0.5778
• Log P: 0.57780045
• 摩尔折射率: 110.7654 cm^3
• 极化性: 37.67549 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.37
• LOG S: -2.24
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4