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

• ChemBase ID: 764754
• Molecular Formular: C19H26ClN5O
• Molecular Mass: 375.89564
• Monoisotopic Mass: 375.18258816
• SMILES: c12n(nc(c1)CNC(=O)Nc1c(Cl)cccc1C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C19H26ClN5O/c1-3-8-24-9-5-10-25-16(13-24)11-15(23-25)12-21-19(26)22-18-14(2)6-4-7-17(18)20/h4,6-7,11H,3,5,8-10,12-13H2,1-2H3,(H2,21,22,26)
• InChIKey: JVYKJTQNPRUYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-methylphenyl)-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC Traditional name: 1-(2-chloro-6-methylphenyl)-3-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• Synonyms: N-(2-chloro-6-methylphenyl)-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: 12.248314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14941736
• LogD (pH = 7.4): 1.8869812
• Log P: 3.0815208
• Molar Refractivity: 117.9234 cm^3
• Polarizability: 39.998863 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -4.36
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5