1-[3-(azepane-1-carbonyl)phenyl]-3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase ID: 633618
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(c(n(nc1)C)C)CNC(=O)Nc1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCCC1)NCc1cnn(c1C)C
• InChI: InChI=1S/C20H27N5O2/c1-15-17(14-22-24(15)2)13-21-20(27)23-18-9-7-8-16(12-18)19(26)25-10-5-3-4-6-11-25/h7-9,12,14H,3-6,10-11,13H2,1-2H3,(H2,21,23,27)
• InChIKey: CYBUQJGRDQYIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC Traditional name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
• Synonyms: N-[3-(azepan-1-ylcarbonyl)phenyl]-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0456688
• LogD (pH = 7.4): 2.0459046
• Log P: 2.0459085
• Molar Refractivity: 118.7749 cm^3
• Polarizability: 39.429432 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -3.12
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4