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

• ChemBase ID: 607363
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)Nc1c(C(C)C)cccc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(Nc1ccccc1C(C)C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)18-7-4-5-8-19(18)22-20(27)21-12-16-11-17-13-24(15(3)26)9-6-10-25(17)23-16/h4-5,7-8,11,14H,6,9-10,12-13H2,1-3H3,(H2,21,22,27)
• InChIKey: MGMXCWKUTQCLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-[2-(propan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(2-isopropylphenyl)urea
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-(2-isopropylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.587747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5565996
• LogD (pH = 7.4): 1.5566273
• Log P: 1.556628
• Molar Refractivity: 117.2668 cm^3
• Polarizability: 39.722538 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -3.31
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4