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

• ChemBase ID: 622990
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c12n(nc(c1)CNC(=O)Nc1c(CC)cccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C20H29N5O/c1-3-10-24-11-7-12-25-18(15-24)13-17(23-25)14-21-20(26)22-19-9-6-5-8-16(19)4-2/h5-6,8-9,13H,3-4,7,10-12,14-15H2,1-2H3,(H2,21,22,26)
• InChIKey: ATPWVHWRCWUDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.010059841
• LogD (pH = 7.4): 1.7275091
• Log P: 2.9220448
• Molar Refractivity: 117.7196 cm^3
• Polarizability: 39.953003 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -4.23
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6