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

• ChemBase ID: 517190
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1c2c(nnc(c2)C)ccc1)C
• Canonical SMILES: Cc1nnc2c(c1)c(ccc2)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H24N6O/c1-13-11-15-16(9-6-10-18(15)23-22-13)21-20(27)26(2)12-19-14-7-4-3-5-8-17(14)24-25-19/h6,9-11H,3-5,7-8,12H2,1-2H3,(H,21,27)(H,24,25)
• InChIKey: GONJQGWVSTYENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.52146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4020653
• LogD (pH = 7.4): 2.4050221
• Log P: 2.4050632
• Molar Refractivity: 107.6597 cm^3
• Polarizability: 40.399162 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.78
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3