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

• ChemBase ID: 668978
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c1(c(nn(c1)C)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C17H27N7O/c1-13-14(10-22(4)19-13)11-23-6-5-7-24-16(12-23)8-15(20-24)9-18-17(25)21(2)3/h8,10H,5-7,9,11-12H2,1-4H3,(H,18,25)
• InChIKey: MXCBSDCMDITNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC Traditional name: 1-({5-[(1,3-dimethylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-({5-[(1,3-dimethyl-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: 14.592686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.347211
• LogD (pH = 7.4): -0.74037033
• Log P: -0.42546457
• Molar Refractivity: 120.2506 cm^3
• Polarizability: 36.706066 Å^3
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.02
• LOG S: -2.16
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 4