3,3-dimethyl-1-{[5-(3-phenylbutyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

• ChemBase ID: 525481
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)CCC(c1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-16(17-7-5-4-6-8-17)9-10-24-11-12-25-19(15-24)13-18(22-25)14-21-20(26)23(2)3/h4-8,13,16H,9-12,14-15H2,1-3H3,(H,21,26)
• InChIKey: CDIYOWOBIWCXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-{[5-(3-phenylbutyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC Traditional name: 3,3-dimethyl-1-{[5-(3-phenylbutyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• Synonyms: N,N-dimethyl-N'-{[5-(3-phenylbutyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.878485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24921006
• LogD (pH = 7.4): 1.4684275
• Log P: 1.9755944
• Molar Refractivity: 115.7949 cm^3
• Polarizability: 39.965782 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.18
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6