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

• ChemBase ID: 465231
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1cc2c(NC(=O)C2)cc1)C
• Canonical SMILES: O=C1Cc2c(N1)ccc(c2)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H23N5O2/c1-24(11-17-14-5-3-2-4-6-16(14)22-23-17)19(26)20-13-7-8-15-12(9-13)10-18(25)21-15/h7-9H,2-6,10-11H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: CZPZPSAEVNYSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.969369
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.194501
• LogD (pH = 7.4): 2.19461
• Log P: 2.1946127
• Molar Refractivity: 102.8105 cm^3
• Polarizability: 37.07135 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.61
• LOG S: -3.15
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3