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

• ChemBase ID: 668583
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N1CCCCCC1)c1cc(NC(=O)NCCCn2ncc(c2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCCC1)NCCCn1ncc(c1)C
• InChI: InChI=1S/C21H29N5O2/c1-17-15-23-26(16-17)13-7-10-22-21(28)24-19-9-6-8-18(14-19)20(27)25-11-4-2-3-5-12-25/h6,8-9,14-16H,2-5,7,10-13H2,1H3,(H2,22,24,28)
• InChIKey: SSEQMOMPMLQYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4968517
• LogD (pH = 7.4): 2.4969738
• Log P: 2.496976
• Molar Refractivity: 123.0082 cm^3
• Polarizability: 41.351414 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -3.86
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6