3,3-dimethyl-1-[(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

• ChemBase ID: 715111
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-4-6-24-13-15(10-20-24)12-23-7-5-8-25-17(14-23)9-16(21-25)11-19-18(26)22(2)3/h4,9-10,13H,1,5-8,11-12,14H2,2-3H3,(H,19,26)
• InChIKey: OWHPIKNJHCMHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6729965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.722564
• LogD (pH = 7.4): -0.12763253
• Log P: 0.17441508
• Molar Refractivity: 124.8218 cm^3
• Polarizability: 38.455986 Å^3
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.65
• LOG S: -2.56
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 6