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

• ChemBase ID: 461167
• Molecular Formular: C21H27N7O
• Molecular Mass: 393.48538
• Monoisotopic Mass: 393.22770852
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(Cc1c(n[nH]c1)c1ccccc1)C2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H27N7O/c1-26(2)21(29)22-13-18-11-19-15-27(9-6-10-28(19)25-18)14-17-12-23-24-20(17)16-7-4-3-5-8-16/h3-5,7-8,11-12H,6,9-10,13-15H2,1-2H3,(H,22,29)(H,23,24)
• InChIKey: DJWNVGAFPXQDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47403502
• LogD (pH = 7.4): 1.0855849
• Log P: 1.3525649
• Molar Refractivity: 125.2073 cm^3
• Polarizability: 44.113316 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.56
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5