1-(3,5-dimethylphenyl)-3-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase ID: 473367
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)Nc2cc(cc(c2)C)C)CC1
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)NCC1CCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H27N5O/c1-14-6-15(2)8-18(7-14)22-19(25)20-9-16-4-5-24(12-16)13-17-10-21-23(3)11-17/h6-8,10-11,16H,4-5,9,12-13H2,1-3H3,(H2,20,22,25)
• InChIKey: HFZKSKOZABKJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-3-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-3-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• Synonyms: N-(3,5-dimethylphenyl)-N'-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.59986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33855978
• LogD (pH = 7.4): 1.4340067
• Log P: 2.3646576
• Molar Refractivity: 113.6621 cm^3
• Polarizability: 38.03664 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: 1.84
• LOG S: -3.26
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5