3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 660853
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1ccc(N2C(=O)CCC2)cc1)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)N1CCCC1=O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H27N5O2/c1-25(14-19-17-6-3-2-4-7-18(17)23-24-19)21(28)22-15-9-11-16(12-10-15)26-13-5-8-20(26)27/h9-12H,2-8,13-14H2,1H3,(H,22,28)(H,23,24)
• InChIKey: MPDRCNWQSQOAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.528524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.424476
• LogD (pH = 7.4): 2.424586
• Log P: 2.4245877
• Molar Refractivity: 110.1578 cm^3
• Polarizability: 40.7487 Å^3
• Polar Surface Area: 81.33 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: 2.28
• LOG S: -3.93
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4